4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide

C26H23ClN4O2 — CID 39736620

IUPAC4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O2/c1-18(32)28-23-14-10-20(11-15-23)26(33)30(2)16-21-17-31(24-6-4-3-5-7-24)29-25(21)19-8-12-22(27)13-9-19/h3-15,17H,16H2,1-2H3,(H,28,32)
InChIKeyARKJCFUXFMMALT-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.42
Rot. Bonds6

About 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide

4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide (PubChem CID 39736620) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
PubChem CID39736620
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O2/c1-18(32)28-23-14-10-20(11-15-23)26(33)30(2)16-21-17-31(24-6-4-3-5-7-24)29-25(21)19-8-12-22(27)13-9-19/h3-15,17H,16H2,1-2H3,(H,28,32)
InChIKeyARKJCFUXFMMALT-UHFFFAOYSA-N
XLogP5.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
CID 17439972
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
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-methyl-4-(tetrazol-1-yl)benzamide
CID 29465073
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415
4-(cyclopropylcarbamoylamino)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 39934487
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
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 29465075
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide
CID 112773350

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide (CID 39736620) is 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide is CC(=O)Nc1ccc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide?
The InChIKey is ARKJCFUXFMMALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-18(32)28-23-14-10-20(11-15-23)26(33)30(2)16-21-17-31(24-6-4-3-5-7-24)29-25(21)19-8-12-22(27)13-9-19/h3-15,17H,16H2,1-2H3,(H,28,32).
What are the key properties of 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide?
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide has a molecular weight of 458.95 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 39736620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).