1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide

C31H25Cl2N3O2 — CID 98425704

IUPAC1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C31H25Cl2N3O2/c1-38-25-14-8-13-23(18-25)29-20-30(36(35-29)24-15-16-26(32)27(33)19-24)31(37)34-28(22-11-6-3-7-12-22)17-21-9-4-2-5-10-21/h2-16,18-20,28H,17H2,1H3,(H,34,37)/t28-/m0/s1
InChIKeyCUGLGFRJJVPGJG-NDEPHWFRSA-N
MW542.47 g/mol
LogP7.57
Rot. Bonds8

About 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide

1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 98425704) has the molecular formula C31H25Cl2N3O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID98425704
Molecular FormulaC31H25Cl2N3O2
Molecular Weight542.47 g/mol
Exact Mass541.13
IUPAC Name1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C31H25Cl2N3O2/c1-38-25-14-8-13-23(18-25)29-20-30(36(35-29)24-15-16-26(32)27(33)19-24)31(37)34-28(22-11-6-3-7-12-22)17-21-9-4-2-5-10-21/h2-16,18-20,28H,17H2,1H3,(H,34,37)/t28-/m0/s1
InChIKeyCUGLGFRJJVPGJG-NDEPHWFRSA-N
XLogP7.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,2-diphenylethyl)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 4273385
3-(2,4-dimethoxyphenyl)-N-(1,2-diphenylethyl)-1-phenylpyrazole-5-carboxamide
CID 4693927
N-benzyl-1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662448
1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 4542622
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3908887
1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42755549
3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3946638
N-(1,2-diphenylethyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 42749565
[1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 5097237
N-(1,2-diphenylethyl)-2-(3-methoxyphenyl)-6-methylquinoline-4-carboxamide
CID 42659177
N-[(1R)-1,2-diphenylethyl]-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 93101162
N-[(2R)-butan-2-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 7431429

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide (CID 98425704) is 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is CUGLGFRJJVPGJG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H25Cl2N3O2/c1-38-25-14-8-13-23(18-25)29-20-30(36(35-29)24-15-16-26(32)27(33)19-24)31(37)34-28(22-11-6-3-7-12-22)17-21-9-4-2-5-10-21/h2-16,18-20,28H,17H2,1H3,(H,34,37)/t28-/m0/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide?
1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 542.47 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 98425704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).