6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

C13H14N4O3 — CID 103542950

IUPAC6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1[nH]ncc1CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H14N4O3/c1-7-8(5-16-17-7)4-15-13(18)9-2-11-12(3-10(9)14)20-6-19-11/h2-3,5H,4,6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyZIGFHGVNHPMUML-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.96
Rot. Bonds3

About 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 103542950) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID103542950
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1[nH]ncc1CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H14N4O3/c1-7-8(5-16-17-7)4-15-13(18)9-2-11-12(3-10(9)14)20-6-19-11/h2-3,5H,4,6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyZIGFHGVNHPMUML-UHFFFAOYSA-N
XLogP0.96
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 107120776
6-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106368817
6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103543335
2,5-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736020
3-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 61139058
6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54982377
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 106391440
4-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 61140004
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266
2,5-dimethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736054
6-amino-N-(pyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542782

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 103542950) is 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cc1[nH]ncc1CNC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZIGFHGVNHPMUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-7-8(5-16-17-7)4-15-13(18)9-2-11-12(3-10(9)14)20-6-19-11/h2-3,5H,4,6,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 0.96, 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-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103542950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).