4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide

C25H21ClN4O2 — CID 46334913

IUPAC4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide
SMILESCC(=O)Nc1c(-c2ccc(Cl)cc2)c(C)nn1-c1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H21ClN4O2/c1-16-23(18-8-12-20(26)13-9-18)24(27-17(2)31)30(29-16)22-14-10-19(11-15-22)25(32)28-21-6-4-3-5-7-21/h3-15H,1-2H3,(H,27,31)(H,28,32)
InChIKeyKHDHBCUQWZIAMU-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.71
Rot. Bonds5

About 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide

4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide (PubChem CID 46334913) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide
PubChem CID46334913
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide
SMILESCC(=O)Nc1c(-c2ccc(Cl)cc2)c(C)nn1-c1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H21ClN4O2/c1-16-23(18-8-12-20(26)13-9-18)24(27-17(2)31)30(29-16)22-14-10-19(11-15-22)25(32)28-21-6-4-3-5-7-21/h3-15H,1-2H3,(H,27,31)(H,28,32)
InChIKeyKHDHBCUQWZIAMU-UHFFFAOYSA-N
XLogP5.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-propan-2-ylbenzamide
CID 46334908
4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide
CID 92873034
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-pyridin-2-ylbenzamide
CID 46334892
4-[5-acetamido-4-(4-fluorophenyl)-3-methylpyrazol-1-yl]-N-(3-methylphenyl)benzamide
CID 46334959
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide
CID 46334888
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 20934582
4-[(4-chlorobenzoyl)amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzamide
CID 21369168
4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 46334780
4-[5-(4-chlorophenyl)triazol-1-yl]-N-phenylbenzamide
CID 16652373
4-methyl-N-(6-methyl-5-oxo-2,4-diphenylpyridazin-3-yl)benzamide
CID 2031982
4-[5-acetamido-4-(4-fluorophenyl)-3-methylpyrazol-1-yl]-N-cyclopropylbenzamide
CID 46334938
5-[[1-(4-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-oxopentanoate
CID 7207474

Frequently Asked Questions

What is the IUPAC name of 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide?
The IUPAC name of 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide (CID 46334913) is 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide.
What is the SMILES notation for 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide?
The canonical SMILES for 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide is CC(=O)Nc1c(-c2ccc(Cl)cc2)c(C)nn1-c1ccc(C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide?
The InChIKey is KHDHBCUQWZIAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-16-23(18-8-12-20(26)13-9-18)24(27-17(2)31)30(29-16)22-14-10-19(11-15-22)25(32)28-21-6-4-3-5-7-21/h3-15H,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide?
4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide has a molecular weight of 444.92 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide is sourced from PubChem (CID 46334913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).