4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide

C27H26N4O2 — CID 46334888

IUPAC4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide
SMILESCC(=O)Nc1c(-c2ccc(C)cc2)c(C)nn1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H26N4O2/c1-18-9-11-22(12-10-18)25-19(2)30-31(26(25)29-20(3)32)24-15-13-23(14-16-24)27(33)28-17-21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyMLZUUGKZHJWEEF-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.04
Rot. Bonds6

About 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide

4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide (PubChem CID 46334888) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide.

Molecular Properties

Compound Name4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide
PubChem CID46334888
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide
SMILESCC(=O)Nc1c(-c2ccc(C)cc2)c(C)nn1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H26N4O2/c1-18-9-11-22(12-10-18)25-19(2)30-31(26(25)29-20(3)32)24-15-13-23(14-16-24)27(33)28-17-21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyMLZUUGKZHJWEEF-UHFFFAOYSA-N
XLogP5.04
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 46334859
4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 46334780
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-pyridin-2-ylbenzamide
CID 46334892
2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 1056538
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92873032
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 20934582
4-methyl-N-(6-methyl-5-oxo-2,4-diphenylpyridazin-3-yl)benzamide
CID 2031982
4-methyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4656985
4-[5-acetamido-4-(4-fluorophenyl)-3-methylpyrazol-1-yl]-N-(3-methylphenyl)benzamide
CID 46334959
4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-propan-2-ylbenzamide
CID 46334908
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 9112873
4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide
CID 92873034

Frequently Asked Questions

What is the IUPAC name of 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide?
The IUPAC name of 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide (CID 46334888) is 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide.
What is the SMILES notation for 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide?
The canonical SMILES for 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide is CC(=O)Nc1c(-c2ccc(C)cc2)c(C)nn1-c1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide?
The InChIKey is MLZUUGKZHJWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-18-9-11-22(12-10-18)25-19(2)30-31(26(25)29-20(3)32)24-15-13-23(14-16-24)27(33)28-17-21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide?
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide is sourced from PubChem (CID 46334888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).