1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide

C30H29Cl2N3O3 — CID 69231421

IUPAC1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@@H]2O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H29Cl2N3O3/c1-19-28(30(37)33-25-9-5-6-10-27(25)36)34-35(26-16-13-22(31)17-24(26)32)29(19)21-11-14-23(15-12-21)38-18-20-7-3-2-4-8-20/h2-4,7-8,11-17,25,27,36H,5-6,9-10,18H2,1H3,(H,33,37)/t25-,27+/m1/s1
InChIKeyVBCITLCZRBKWIW-VPUSJEBWSA-N
MW550.49 g/mol
LogP6.77
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide (PubChem CID 69231421) has the molecular formula C30H29Cl2N3O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
PubChem CID69231421
Molecular FormulaC30H29Cl2N3O3
Molecular Weight550.49 g/mol
Exact Mass549.16
IUPAC Name1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@@H]2O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H29Cl2N3O3/c1-19-28(30(37)33-25-9-5-6-10-27(25)36)34-35(26-16-13-22(31)17-24(26)32)29(19)21-11-14-23(15-12-21)38-18-20-7-3-2-4-8-20/h2-4,7-8,11-17,25,27,36H,5-6,9-10,18H2,1H3,(H,33,37)/t25-,27+/m1/s1
InChIKeyVBCITLCZRBKWIW-VPUSJEBWSA-N
XLogP6.77
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
CID 91266617
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methylpyrazole-3-carboxamide
CID 91303111
5-(4-chlorophenyl)-N-cyclopentyl-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652123
1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid
CID 68802770
N-(3-aminocyclohexyl)-1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxamide
CID 173139707
1-(2,4-dichlorophenyl)-N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-4-methyl-5-phenylpyrazole-3-carboxamide
CID 173139708
N-(benzylcarbamoyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25158723
2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid
CID 69114226
N-[(3R)-1-acetylpiperidin-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 57341511
1-(2,4-dichlorophenyl)-N-[2-(3-diethoxyphosphorylpropoxymethyl)cyclohexyl]-4-methyl-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 46245165
2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide
CID 155621835
1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 24748315

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide (CID 69231421) is 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide is Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is VBCITLCZRBKWIW-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H29Cl2N3O3/c1-19-28(30(37)33-25-9-5-6-10-27(25)36)34-35(26-16-13-22(31)17-24(26)32)29(19)21-11-14-23(15-12-21)38-18-20-7-3-2-4-8-20/h2-4,7-8,11-17,25,27,36H,5-6,9-10,18H2,1H3,(H,33,37)/t25-,27+/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 550.49 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 69231421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).