6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide

C14H16N4O3 — CID 103543383

IUPAC6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1cc(NC(=O)c2cc3c(cc2N)OCO3)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-7(2)10-5-13(18-17-10)16-14(19)8-3-11-12(4-9(8)15)21-6-20-11/h3-5,7H,6,15H2,1-2H3,(H2,16,17,18,19)
InChIKeyZTZHRWVYVZSGIR-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.10
Rot. Bonds3

About 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103543383) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID103543383
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1cc(NC(=O)c2cc3c(cc2N)OCO3)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-7(2)10-5-13(18-17-10)16-14(19)8-3-11-12(4-9(8)15)21-6-20-11/h3-5,7H,6,15H2,1-2H3,(H2,16,17,18,19)
InChIKeyZTZHRWVYVZSGIR-UHFFFAOYSA-N
XLogP2.10
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-(4-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 103542804
5-amino-2-chloro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 104616320
2-amino-3-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 104616261
6-amino-N-(3,3-dimethylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543392
5-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2-oxazole-4-carboxamide
CID 113433770
6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 13267897
6-amino-N-(1-cyclohexylethyl)-1,3-benzodioxole-5-carboxamide
CID 103543073
4-amino-3,5-dichloro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 115868449
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
2,5-dichloro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404950
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
4-bromo-2-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404888

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide (CID 103543383) is 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide is CC(C)c1cc(NC(=O)c2cc3c(cc2N)OCO3)n[nH]1.
What is the InChIKey of 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZTZHRWVYVZSGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-7(2)10-5-13(18-17-10)16-14(19)8-3-11-12(4-9(8)15)21-6-20-11/h3-5,7H,6,15H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).