2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide

C13H17N5O — CID 62902803

IUPAC2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide
SMILESCC(C)n1cc(NC(=O)c2ccc(N)cc2N)cn1
InChIInChI=1S/C13H17N5O/c1-8(2)18-7-10(6-16-18)17-13(19)11-4-3-9(14)5-12(11)15/h3-8H,14-15H2,1-2H3,(H,17,19)
InChIKeyDDTPLJGDZGOLHW-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.88
Rot. Bonds3

About 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide

2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide (PubChem CID 62902803) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide
PubChem CID62902803
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide
SMILESCC(C)n1cc(NC(=O)c2ccc(N)cc2N)cn1
InChIInChI=1S/C13H17N5O/c1-8(2)18-7-10(6-16-18)17-13(19)11-4-3-9(14)5-12(11)15/h3-8H,14-15H2,1-2H3,(H,17,19)
InChIKeyDDTPLJGDZGOLHW-UHFFFAOYSA-N
XLogP1.88
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.88
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

5-amino-2,4-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 102705527
6-amino-N-(1-propan-2-ylpyrazol-4-yl)-1H-indole-3-carboxamide
CID 62902983
4-amino-1-methyl-N-(1-propan-2-ylpyrazol-4-yl)pyrazole-5-carboxamide
CID 65360004
2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide
CID 107028830
3-amino-N-(1-propan-2-ylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 62903579
3-propan-2-yloxy-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 134702922
2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide
CID 103730947
3-amino-2-methyl-N-(1-propan-2-ylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 62904276
N-(1-propan-2-ylpyrazol-4-yl)-2-(propylamino)benzamide
CID 62903618
N-(1-propan-2-ylpyrazol-4-yl)-1H-pyrazole-4-carboxamide
CID 62904126
6-bromo-N-(1-propan-2-ylpyrazol-4-yl)pyridine-3-carboxamide
CID 66462563
4-amino-2-chloro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 61103330

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The IUPAC name of 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide (CID 62902803) is 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide.
What is the SMILES notation for 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The canonical SMILES for 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide is CC(C)n1cc(NC(=O)c2ccc(N)cc2N)cn1.
What is the InChIKey of 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The InChIKey is DDTPLJGDZGOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8(2)18-7-10(6-16-18)17-13(19)11-4-3-9(14)5-12(11)15/h3-8H,14-15H2,1-2H3,(H,17,19).
What are the key properties of 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide has a molecular weight of 259.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide is sourced from PubChem (CID 62902803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).