N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

C28H22Cl2N4O — CID 3429186

IUPACN-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NC(c2ccccc2)c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C28H22Cl2N4O/c1-33-16-8-13-25(33)24-18-26(34(32-24)21-14-15-22(29)23(30)17-21)28(35)31-27(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,27H,1H3,(H,31,35)
InChIKeyKOAUOQRPIADORN-UHFFFAOYSA-N
MW501.42 g/mol
LogP6.70
Rot. Bonds6

About N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (PubChem CID 3429186) has the molecular formula C28H22Cl2N4O and a molecular weight of 501.42 g/mol. Its IUPAC name is N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
PubChem CID3429186
Molecular FormulaC28H22Cl2N4O
Molecular Weight501.42 g/mol
Exact Mass500.12
IUPAC NameN-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NC(c2ccccc2)c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C28H22Cl2N4O/c1-33-16-8-13-25(33)24-18-26(34(32-24)21-14-15-22(29)23(30)17-21)28(35)31-27(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,27H,1H3,(H,31,35)
InChIKeyKOAUOQRPIADORN-UHFFFAOYSA-N
XLogP6.70
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4564917
N-butan-2-yl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3314854
N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3413806
1-(3,4-dichlorophenyl)-N-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4271520
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-propan-2-ylpyrazole-5-carboxamide
CID 42758823
1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 3517534
1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3663891
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 7249045
N-(3,3-diphenylpropyl)-1-(4-methoxyphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4266680
N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 5041380
1-(4-chlorophenyl)-N-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42758773
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The IUPAC name of N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (CID 3429186) is N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)NC(c2ccccc2)c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The InChIKey is KOAUOQRPIADORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O/c1-33-16-8-13-25(33)24-18-26(34(32-24)21-14-15-22(29)23(30)17-21)28(35)31-27(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,27H,1H3,(H,31,35).
What are the key properties of N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide has a molecular weight of 501.42 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 3429186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).