methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate

C18H15Cl3N2O2 — CID 143395022

IUPACmethyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)[C@@H]1C
InChIInChI=1S/C18H15Cl3N2O2/c1-10-16(18(24)25-2)22-23(15-8-7-13(20)9-14(15)21)17(10)11-3-5-12(19)6-4-11/h3-10,17H,1-2H3/t10-,17?/m1/s1
InChIKeyAYLNCLWXMWGOHD-YQDUUYOCSA-N
MW397.69 g/mol
LogP5.37
Rot. Bonds3

About methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate

methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 143395022) has the molecular formula C18H15Cl3N2O2 and a molecular weight of 397.69 g/mol. Its IUPAC name is methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID143395022
Molecular FormulaC18H15Cl3N2O2
Molecular Weight397.69 g/mol
Exact Mass396.02
IUPAC Namemethyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)[C@@H]1C
InChIInChI=1S/C18H15Cl3N2O2/c1-10-16(18(24)25-2)22-23(15-8-7-13(20)9-14(15)21)17(10)11-3-5-12(19)6-4-11/h3-10,17H,1-2H3/t10-,17?/m1/s1
InChIKeyAYLNCLWXMWGOHD-YQDUUYOCSA-N
XLogP5.37
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone
CID 143395374
(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 15986459
(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide
CID 15986129
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 57453000
(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 69335337
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 51346993
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112066
N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111859
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 69112097

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate (CID 143395022) is methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate is COC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)[C@@H]1C.
What is the InChIKey of methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is AYLNCLWXMWGOHD-YQDUUYOCSA-N. The full InChI is InChI=1S/C18H15Cl3N2O2/c1-10-16(18(24)25-2)22-23(15-8-7-13(20)9-14(15)21)17(10)11-3-5-12(19)6-4-11/h3-10,17H,1-2H3/t10-,17?/m1/s1.
What are the key properties of methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate?
methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 397.69 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 143395022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).