Chem Ethyl 3 Amino 4 Pyrazolecarboxylate Ncc

Compound 96
  CheckMol                        TMF02:r0:m0
MF=C6H9N3O2 MW=155.16
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -2.2397   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -2.2397   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6426   -1.4813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -3.7209   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.6426   -1.6116   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9579   -2.2278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.0172   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.2963   -4.7163   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -2.7137   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6 01  0  1  0  0
  4  7 02  0  1  0  0
  5  8  1  0  0  0  0
  6  9 02  0  1  0  0
  6 10  1  0  0  0  0
  7 11 01  0  1  0  0
  9 11 01  0  1  0  0
M  END

Ethyl 3-amino-4-pyrazolecarboxylate

₹ 0.00 0.00

Chemical Name - Ethyl 3-amino-4-pyrazolecarboxylate
Mol Weight - 155.156
Smiles - CCOC(c1c[nH]nc1N)=O
InChI - YPXGHKWOJXQLQU-UHFFFAOYSA-N
InChIKey - InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)

Property Name	Property Value
Mol Name	Ethyl 3-amino-4-pyrazolecarboxylate
Molweight	155.156
Monoisotopic Mass	155.069477
Clogp	-0.4534
Clogs	-1.231
H Acceptors	5
H Donors	2
Total Surface Area	123.88
Relative Psa	0.51074
Polar Surface Area	81
Druglikeness	-1.8711
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.63636
Molecular Flexibility	0.34546
Molecular Complexity	0.73271
Fragments	1
Non H Atoms	11
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	3
Aromatic Nitrogens	2
Smiles	CCOC(c1c[nH]nc1N)=O
InChIKey	InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
InChI	YPXGHKWOJXQLQU-UHFFFAOYSA-N

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Ethyl 3-amino-4-pyrazolecarboxylate