3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide

C26H20BrClN4O2 — CID 162715982

IUPAC3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccccc2)CC1)c1cc(Br)nn1-c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20BrClN4O2/c27-23-16-22(24(33)30-26(14-15-26)25(34)29-20-4-2-1-3-5-20)32(31-23)21-12-8-18(9-13-21)17-6-10-19(28)11-7-17/h1-13,16H,14-15H2,(H,29,34)(H,30,33)
InChIKeyLIBPEYDCQHHKBK-UHFFFAOYSA-N
MW535.83 g/mol
LogP5.86
Rot. Bonds6

About 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide

3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide (PubChem CID 162715982) has the molecular formula C26H20BrClN4O2 and a molecular weight of 535.83 g/mol. Its IUPAC name is 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide
PubChem CID162715982
Molecular FormulaC26H20BrClN4O2
Molecular Weight535.83 g/mol
Exact Mass534.05
IUPAC Name3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccccc2)CC1)c1cc(Br)nn1-c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20BrClN4O2/c27-23-16-22(24(33)30-26(14-15-26)25(34)29-20-4-2-1-3-5-20)32(31-23)21-12-8-18(9-13-21)17-6-10-19(28)11-7-17/h1-13,16H,14-15H2,(H,29,34)(H,30,33)
InChIKeyLIBPEYDCQHHKBK-UHFFFAOYSA-N
XLogP5.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.83
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(phenylcarbamoyl)cyclohexyl]pyrazole-5-carboxamide
CID 162716013
3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide
CID 162716008
1-[(2-chloroacetyl)amino]-N-phenylcyclopropane-1-carboxamide
CID 167802535
N-(5-chloro-2-pyridinyl)-3-cyclopropyl-1-phenylpyrazole-5-carboxamide
CID 34136216
3-(4-chlorophenyl)-1-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 9115824
4-[5-(4-chlorophenyl)triazol-1-yl]-N-phenylbenzamide
CID 16652373
3-(4-chlorophenyl)-4-oxo-N-phenylphthalazine-1-carboxamide
CID 2805931
3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
CID 166202136
phenyl N-[1-[(4-chlorophenyl)carbamoyl]cyclohexyl]carbamate
CID 177382626
4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide
CID 46334913
1-(4-chlorophenyl)-N-phenylcyclopentane-1-carboxamide
CID 22236982
1-(4-chlorophenyl)-5-[(4-cyanophenyl)carbamoyl]pyrazole-3-carboxylic acid
CID 10992191

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide (CID 162715982) is 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide is O=C(NC1(C(=O)Nc2ccccc2)CC1)c1cc(Br)nn1-c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide?
The InChIKey is LIBPEYDCQHHKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN4O2/c27-23-16-22(24(33)30-26(14-15-26)25(34)29-20-4-2-1-3-5-20)32(31-23)21-12-8-18(9-13-21)17-6-10-19(28)11-7-17/h1-13,16H,14-15H2,(H,29,34)(H,30,33).
What are the key properties of 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide?
3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide has a molecular weight of 535.83 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(4-chlorophenyl)phenyl]-N-[1-(phenylcarbamoyl)cyclopropyl]pyrazole-5-carboxamide is sourced from PubChem (CID 162715982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).