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

C16H22N4O — CID 104827235

IUPAC1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide
SMILESCC(NC(=O)c1ccn(-c2ccc(N)cc2)n1)C(C)(C)C
InChIInChI=1S/C16H22N4O/c1-11(16(2,3)4)18-15(21)14-9-10-20(19-14)13-7-5-12(17)6-8-13/h5-11H,17H2,1-4H3,(H,18,21)
InChIKeyJLAXCYYZCXWZDJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.62
Rot. Bonds3

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

1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide (PubChem CID 104827235) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide
PubChem CID104827235
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide
SMILESCC(NC(=O)c1ccn(-c2ccc(N)cc2)n1)C(C)(C)C
InChIInChI=1S/C16H22N4O/c1-11(16(2,3)4)18-15(21)14-9-10-20(19-14)13-7-5-12(17)6-8-13/h5-11H,17H2,1-4H3,(H,18,21)
InChIKeyJLAXCYYZCXWZDJ-UHFFFAOYSA-N
XLogP2.62
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-but-3-yn-2-ylpyrazole-3-carboxamide
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CID 43475362
1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
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1-(4-aminophenyl)-N-(2-methylbutyl)pyrazole-3-carboxamide
CID 62700733
1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide
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1-(4-aminophenyl)pyrazole-3-carboxamide
CID 25247604
1-(3-aminophenyl)-N-propan-2-ylpyrazole-3-carboxamide
CID 43475412
1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide
CID 107587342
methyl (2S)-2-[(1-phenylpyrazole-3-carbonyl)amino]propanoate
CID 87040358
1-(4-aminophenyl)-N-(3-methylsulfanylpropyl)pyrazole-3-carboxamide
CID 63981332
1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 168544078
(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315652

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide (CID 104827235) is 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide is CC(NC(=O)c1ccn(-c2ccc(N)cc2)n1)C(C)(C)C.
What is the InChIKey of 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide?
The InChIKey is JLAXCYYZCXWZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(16(2,3)4)18-15(21)14-9-10-20(19-14)13-7-5-12(17)6-8-13/h5-11H,17H2,1-4H3,(H,18,21).
What are the key properties of 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide?
1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 104827235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).