3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide

C24H27ClN4O2 — CID 55428569

IUPAC3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide
SMILESCC(=O)NC(CC(=O)NCc1c(C)nn(Cc2ccccc2)c1C)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN4O2/c1-16-22(17(2)29(28-16)15-19-7-5-4-6-8-19)14-26-24(31)13-23(27-18(3)30)20-9-11-21(25)12-10-20/h4-12,23H,13-15H2,1-3H3,(H,26,31)(H,27,30)
InChIKeySMJLESOXBYVBNG-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.09
Rot. Bonds8

About 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide

3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide (PubChem CID 55428569) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide
PubChem CID55428569
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide
SMILESCC(=O)NC(CC(=O)NCc1c(C)nn(Cc2ccccc2)c1C)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN4O2/c1-16-22(17(2)29(28-16)15-19-7-5-4-6-8-19)14-26-24(31)13-23(27-18(3)30)20-9-11-21(25)12-10-20/h4-12,23H,13-15H2,1-3H3,(H,26,31)(H,27,30)
InChIKeySMJLESOXBYVBNG-UHFFFAOYSA-N
XLogP4.09
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,3-dicyclopropylpropanamide
CID 48574002
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 51923223
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 27655607
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 24504416
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 51980916
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[1-(4-ethylphenyl)ethylamino]acetamide
CID 112805090
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide?
The IUPAC name of 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide (CID 55428569) is 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide is CC(=O)NC(CC(=O)NCc1c(C)nn(Cc2ccccc2)c1C)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide?
The InChIKey is SMJLESOXBYVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-16-22(17(2)29(28-16)15-19-7-5-4-6-8-19)14-26-24(31)13-23(27-18(3)30)20-9-11-21(25)12-10-20/h4-12,23H,13-15H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide?
3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide has a molecular weight of 438.96 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 55428569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).