2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide

C27H25ClN4O2 — CID 17439972

IUPAC2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)Nc1ccc(CC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-19(33)29-24-14-8-20(9-15-24)16-26(34)31(2)17-22-18-32(25-6-4-3-5-7-25)30-27(22)21-10-12-23(28)13-11-21/h3-15,18H,16-17H2,1-2H3,(H,29,33)
InChIKeyRYBLNUJGVRJLNW-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.35
Rot. Bonds7

About 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide

2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide (PubChem CID 17439972) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
PubChem CID17439972
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)Nc1ccc(CC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-19(33)29-24-14-8-20(9-15-24)16-26(34)31(2)17-22-18-32(25-6-4-3-5-7-25)30-27(22)21-10-12-23(28)13-11-21/h3-15,18H,16-17H2,1-2H3,(H,29,33)
InChIKeyRYBLNUJGVRJLNW-UHFFFAOYSA-N
XLogP5.35
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
N-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-2-oxoethyl]benzamide
CID 24547321
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
CID 119688729
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 52669341
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 24547320
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 9140809
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide (CID 17439972) is 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide is CC(=O)Nc1ccc(CC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide?
The InChIKey is RYBLNUJGVRJLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-19(33)29-24-14-8-20(9-15-24)16-26(34)31(2)17-22-18-32(25-6-4-3-5-7-25)30-27(22)21-10-12-23(28)13-11-21/h3-15,18H,16-17H2,1-2H3,(H,29,33).
What are the key properties of 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide?
2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide has a molecular weight of 472.98 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 17439972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).