Chem Pyrazole 1 Carbonylisocyanate Dsrpl

Compound 96
  CheckMol                        TMF02:r0:m0
MF=C5H3N3O2 MW=137.10
 10 10  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    3.0329   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    3.7911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    5.3076   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    3.0566   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.7012    1.5757   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.9215    3.6845   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1584    1.2795   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.9166    2.5827   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
  9 10 01  0  1  0  0
M  END

Pyrazole-1-carbonylIsocyanate

₹ 0.00 0.00

Chemical Name - Pyrazole-1-carbonylIsocyanate
Mol Weight - 137.098
Smiles - O=C(n1nccc1)N=C=O

Property Name	Property Value
Mol Name	Pyrazole-1-carbonylIsocyanate
Molweight	137.098
Monoisotopic Mass	137.022527
Clogp	-0.2757
Clogs	-1.535
H Acceptors	5
Total Surface Area	109.29
Relative Psa	0.50718
Polar Surface Area	64.32
Druglikeness	-2.4402
Mutagenic	low
Tumorigenic	low
Reproductive Effective	low
Irritant	low
Shape Index	0.7
Molecular Flexibility	0.53957
Molecular Complexity	0.64378
Fragments	1
Non H Atoms	10
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	5
Aromatic Nitrogens	2
Basic Nitrogens	1
Smiles	O=C(n1nccc1)N=C=O
InChIKey	InChI=1S/C5H3N3O2/c9-4-6-5(10)8-3-1-2-7-8/h1-3H
InChI	FDGWMQLFXILENY-UHFFFAOYSA-N

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1 - Pyrazole-1-carbonylIsocyanate
2 - Pyrazole-1-carbonylIsocyanate

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Pyrazole-1-carbonylIsocyanate