N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide

C20H17N3O4 — CID 5308605

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1-c1ccccc1)OCO2
InChIInChI=1S/C20H17N3O4/c1-12-8-17(23(22-12)14-6-4-3-5-7-14)20(25)21-16-10-19-18(26-11-27-19)9-15(16)13(2)24/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyXXYVOHVTBJHXFJ-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.36
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide (PubChem CID 5308605) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide
PubChem CID5308605
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1-c1ccccc1)OCO2
InChIInChI=1S/C20H17N3O4/c1-12-8-17(23(22-12)14-6-4-3-5-7-14)20(25)21-16-10-19-18(26-11-27-19)9-15(16)13(2)24/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyXXYVOHVTBJHXFJ-UHFFFAOYSA-N
XLogP3.36
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
CID 662670
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 9113969
5-Isopropyl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (6-acetyl-benzo[1,3]dioxol-5-yl)-amide
CID 648987
N-(1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2582461
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2999035
N-(6-Acetyl-benzo[1,3]dioxol-5-yl)-2-(6-oxo-3-p-tolyl-6H-pyridazin-1-yl)-acetamide
CID 3224438
N-1,3-benzodioxol-5-yl-5-(4-methoxyphenyl)-3-isoxazolecarboxamide
CID 3685907
5-(1,3-benzodioxol-5-yl)-N-(2-ethylphenyl)-3-isoxazolecarboxamide
CID 15988831
5-(2H-1,3-Benzodioxol-5-YL)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15988852
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]propanamide
CID 20919864
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl]acetamide
CID 24792348
ethyl 3-[(1,3-benzodioxol-5-ylcarbonyl)amino]-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide (CID 5308605) is N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1-c1ccccc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide?
The InChIKey is XXYVOHVTBJHXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-8-17(23(22-12)14-6-4-3-5-7-14)20(25)21-16-10-19-18(26-11-27-19)9-15(16)13(2)24/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide has a molecular weight of 363.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 5308605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).