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

C17H13Cl3N2O2 — CID 66915092

IUPAC(3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESC[C@H]1C(C(=O)O)=NN(c2cccc(Cl)c2Cl)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl3N2O2/c1-9-15(17(23)24)21-22(13-4-2-3-12(19)14(13)20)16(9)10-5-7-11(18)8-6-10/h2-9,16H,1H3,(H,23,24)/t9-,16+/m0/s1
InChIKeyLPTWQUVORVSZSV-XXFAHNHDSA-N
MW383.66 g/mol
LogP5.28
Rot. Bonds3

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

(3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 66915092) has the molecular formula C17H13Cl3N2O2 and a molecular weight of 383.66 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID66915092
Molecular FormulaC17H13Cl3N2O2
Molecular Weight383.66 g/mol
Exact Mass382.00
IUPAC Name(3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESC[C@H]1C(C(=O)O)=NN(c2cccc(Cl)c2Cl)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl3N2O2/c1-9-15(17(23)24)21-22(13-4-2-3-12(19)14(13)20)16(9)10-5-7-11(18)8-6-10/h2-9,16H,1H3,(H,23,24)/t9-,16+/m0/s1
InChIKeyLPTWQUVORVSZSV-XXFAHNHDSA-N
XLogP5.28
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 15986551
(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 66705688
(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 15987446
N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide
CID 87698735
N-[(3R,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide
CID 87698992
methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate
CID 143395022
N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide
CID 57453067
(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376
(3R,4S)-2-(2-chlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69112839
(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 15986459
1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone
CID 143395374
(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112005

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid (CID 66915092) is (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid is C[C@H]1C(C(=O)O)=NN(c2cccc(Cl)c2Cl)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is LPTWQUVORVSZSV-XXFAHNHDSA-N. The full InChI is InChI=1S/C17H13Cl3N2O2/c1-9-15(17(23)24)21-22(13-4-2-3-12(19)14(13)20)16(9)10-5-7-11(18)8-6-10/h2-9,16H,1H3,(H,23,24)/t9-,16+/m0/s1.
What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
(3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 383.66 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 66915092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).