4-[5-(4-bromophenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

Formula:C21H19N2O3Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[5-(4-bromophenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is a drug-like molecule.

MolName	4-[5-(4-bromophenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
MolecularFormula	C21H19N2O3Br
Smiles	OC(CCC(N(C(C1)/C=C/c2ccccc2)N=C1c(cc1)ccc1Br)=O)=O
InChI	InChI=1S/C21H19BrN2O3/c22-17-9-7-16(8-10-17)19-14-18(11-6-15-4-2-1-3-5-15)24(23-19)20(25)12-13-21(26)27/h1-11,18H,12-14H2,(H,26,27)/b11-6+/t18-/m0/s1
InChIK	VSOMDUOOXSHWEX-QKIXSCASSA-N
TotalMolweight	427.297
Molweight	427.297
MonoisotopicMass	426.057904
CLogP	4.1676
CLogS	-5.289
H Acceptors	5
H Donors	1
TotalSurfaceArea	293.55
Relative PSA	0.18477
PolarSurfaceArea	69.97
Druglikeness	0.17333
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.51852
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	1
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	4
AcidicOxygens	1
StereoCon	racemate

Click to Load Molecule:

1 - 4-[5-(4-bromophenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid | 2 - 4-[5-(4-bromophenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

Request More Details | 4-[5-(4-bromophenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments