1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide

C14H12N6O — CID 107587342

IUPAC1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide
SMILESNc1ccc(-n2ccc(C(=O)Nc3cncnc3)n2)cc1
InChIInChI=1S/C14H12N6O/c15-10-1-3-12(4-2-10)20-6-5-13(19-20)14(21)18-11-7-16-9-17-8-11/h1-9H,15H2,(H,18,21)
InChIKeyPEXJGOCOHLJGJY-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.50
Rot. Bonds3

About 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide

1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide (PubChem CID 107587342) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide
PubChem CID107587342
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide
SMILESNc1ccc(-n2ccc(C(=O)Nc3cncnc3)n2)cc1
InChIInChI=1S/C14H12N6O/c15-10-1-3-12(4-2-10)20-6-5-13(19-20)14(21)18-11-7-16-9-17-8-11/h1-9H,15H2,(H,18,21)
InChIKeyPEXJGOCOHLJGJY-UHFFFAOYSA-N
XLogP1.50
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
CID 25247604
1-(4-aminophenyl)-N-(1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 114386719
1-(4-aminophenyl)-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 43475362
1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
CID 106327787
1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide
CID 104827235
1-(4-aminophenyl)-N-(2-methylbutyl)pyrazole-3-carboxamide
CID 62700733
1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide
CID 114414651
1-(4-aminophenyl)-N-(3-methylsulfanylpropyl)pyrazole-3-carboxamide
CID 63981332
N-(4-aminophenyl)pyrimidine-5-carboxamide
CID 102921228
N-(3-acetamidophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38764433
methoxymethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 65365026
1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide
CID 106223477

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide (CID 107587342) is 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide is Nc1ccc(-n2ccc(C(=O)Nc3cncnc3)n2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide?
The InChIKey is PEXJGOCOHLJGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c15-10-1-3-12(4-2-10)20-6-5-13(19-20)14(21)18-11-7-16-9-17-8-11/h1-9H,15H2,(H,18,21).
What are the key properties of 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide?
1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide has a molecular weight of 280.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide is sourced from PubChem (CID 107587342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).