1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide

C13H11N7O — CID 114386719

IUPAC1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide
SMILESNc1ccc(-n2ccc(C(=O)Nc3nccnn3)n2)cc1
InChIInChI=1S/C13H11N7O/c14-9-1-3-10(4-2-9)20-8-5-11(19-20)12(21)17-13-15-6-7-16-18-13/h1-8H,14H2,(H,15,17,18,21)
InChIKeyAFPMNJPVNNDKCF-UHFFFAOYSA-N
MW281.28 g/mol
LogP0.89
Rot. Bonds3

About 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide

1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide (PubChem CID 114386719) has the molecular formula C13H11N7O and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide
PubChem CID114386719
Molecular FormulaC13H11N7O
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide
SMILESNc1ccc(-n2ccc(C(=O)Nc3nccnn3)n2)cc1
InChIInChI=1S/C13H11N7O/c14-9-1-3-10(4-2-9)20-8-5-11(19-20)12(21)17-13-15-6-7-16-18-13/h1-8H,14H2,(H,15,17,18,21)
InChIKeyAFPMNJPVNNDKCF-UHFFFAOYSA-N
XLogP0.89
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)pyrazole-3-carboxamide
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1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide
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2-amino-3-fluoro-N-(1,2,4-triazin-3-yl)pyridine-4-carboxamide
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1-(4-aminophenyl)-N-(3-methylsulfanylpropyl)pyrazole-3-carboxamide
CID 63981332
methoxymethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 65365026
1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide
CID 106223477
1-(3-aminophenyl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 43475407

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide (CID 114386719) is 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide is Nc1ccc(-n2ccc(C(=O)Nc3nccnn3)n2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The InChIKey is AFPMNJPVNNDKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O/c14-9-1-3-10(4-2-9)20-8-5-11(19-20)12(21)17-13-15-6-7-16-18-13/h1-8H,14H2,(H,15,17,18,21).
What are the key properties of 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide has a molecular weight of 281.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 114386719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).