4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide

C26H22N4O4 — CID 46334819

IUPAC4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide
SMILESCC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H22N4O4/c1-16-24(18-6-4-3-5-7-18)25(27-17(2)31)30(29-16)21-11-8-19(9-12-21)26(32)28-20-10-13-22-23(14-20)34-15-33-22/h3-14H,15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyJEGQFGLXDAZPMU-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.79
Rot. Bonds5

About 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide

4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide (PubChem CID 46334819) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide.

Molecular Properties

Compound Name4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide
PubChem CID46334819
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide
SMILESCC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H22N4O4/c1-16-24(18-6-4-3-5-7-18)25(27-17(2)31)30(29-16)21-11-8-19(9-12-21)26(32)28-20-10-13-22-23(14-20)34-15-33-22/h3-14H,15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyJEGQFGLXDAZPMU-UHFFFAOYSA-N
XLogP4.79
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2582461
N-(1-(3-methoxyphenyl)-3-phenyl-1H-pyrazol-3-yl)benzamide
CID 11696353
2-(4-(benzo[d][1,3]dioxol-5-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52942160
N-1,3-benzodioxol-5-yl-3-(2,5,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 3244842
3,4-dimethoxy-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11553077
N-(3,4-dimethoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16024438
4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135652657
N-(1,3-benzodioxol-5-yl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103642
6-cyclopropyl-N-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16019063
6-cyclopropyl-N-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16024511
N-(3,4-dimethoxyphenyl)-2-[1-(4-ethylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 16026281
N-(1,3-benzodioxol-5-yl)-2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 20944213

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide?
The IUPAC name of 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide (CID 46334819) is 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide.
What is the SMILES notation for 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide?
The canonical SMILES for 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide is CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide?
The InChIKey is JEGQFGLXDAZPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-16-24(18-6-4-3-5-7-18)25(27-17(2)31)30(29-16)21-11-8-19(9-12-21)26(32)28-20-10-13-22-23(14-20)34-15-33-22/h3-14H,15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide?
4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide has a molecular weight of 454.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(1,3-benzodioxol-5-yl)benzamide is sourced from PubChem (CID 46334819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).