(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid

C17H13BrCl2N2O2 — CID 66705688

IUPAC(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESC[C@H]1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H13BrCl2N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-9,16H,1H3,(H,23,24)/t9-,16-/m0/s1
InChIKeyBHBQAOSGKGJCIR-FVMDXXJSSA-N
MW428.11 g/mol
LogP5.39
Rot. Bonds3

About (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid

(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 66705688) has the molecular formula C17H13BrCl2N2O2 and a molecular weight of 428.11 g/mol. Its IUPAC name is (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID66705688
Molecular FormulaC17H13BrCl2N2O2
Molecular Weight428.11 g/mol
Exact Mass425.95
IUPAC Name(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESC[C@H]1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H13BrCl2N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-9,16H,1H3,(H,23,24)/t9-,16-/m0/s1
InChIKeyBHBQAOSGKGJCIR-FVMDXXJSSA-N
XLogP5.39
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.11
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid (CID 66705688) is (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid is C[C@H]1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is BHBQAOSGKGJCIR-FVMDXXJSSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-9,16H,1H3,(H,23,24)/t9-,16-/m0/s1.
What are the key properties of (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 428.11 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 66705688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).