N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide

C21H19N3O4 — CID 2999035

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3nc(C)cc3C)cc1)OCO2
InChIInChI=1S/C21H19N3O4/c1-12-8-13(2)24(23-12)16-6-4-15(5-7-16)21(26)22-18-10-20-19(27-11-28-20)9-17(18)14(3)25/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyKHYGWAXPYLOLPS-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.67
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide (PubChem CID 2999035) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
PubChem CID2999035
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3nc(C)cc3C)cc1)OCO2
InChIInChI=1S/C21H19N3O4/c1-12-8-13(2)24(23-12)16-6-4-15(5-7-16)21(26)22-18-10-20-19(27-11-28-20)9-17(18)14(3)25/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyKHYGWAXPYLOLPS-UHFFFAOYSA-N
XLogP3.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.67
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)-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide (CID 2999035) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide is CC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3nc(C)cc3C)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The InChIKey is KHYGWAXPYLOLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-8-13(2)24(23-12)16-6-4-15(5-7-16)21(26)22-18-10-20-19(27-11-28-20)9-17(18)14(3)25/h4-10H,11H2,1-3H3,(H,22,26).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide has a molecular weight of 377.40 g/mol, XLogP of 3.67, 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)-4-(3,5-dimethylpyrazol-1-yl)benzamide is sourced from PubChem (CID 2999035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).