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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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).