1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide

C16H22N4O — CID 106327787

IUPAC1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
SMILESCCC(C)(CC)NC(=O)c1ccn(-c2ccc(N)cc2)n1
InChIInChI=1S/C16H22N4O/c1-4-16(3,5-2)18-15(21)14-10-11-20(19-14)13-8-6-12(17)7-9-13/h6-11H,4-5,17H2,1-3H3,(H,18,21)
InChIKeyYNJHLBZJYMOUFJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.76
Rot. Bonds5

About 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide

1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide (PubChem CID 106327787) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
PubChem CID106327787
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
SMILESCCC(C)(CC)NC(=O)c1ccn(-c2ccc(N)cc2)n1
InChIInChI=1S/C16H22N4O/c1-4-16(3,5-2)18-15(21)14-10-11-20(19-14)13-8-6-12(17)7-9-13/h6-11H,4-5,17H2,1-3H3,(H,18,21)
InChIKeyYNJHLBZJYMOUFJ-UHFFFAOYSA-N
XLogP2.76
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.76
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-(2-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
CID 106327801
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-(3-methylbutyl)pyrazole-3-carboxamide
CID 43475362
N-(1-amino-2-methylpropan-2-yl)-1-phenylpyrazole-3-carboxamide
CID 119525053
1-(4-aminophenyl)pyrazole-3-carboxamide
CID 25247604
1-(4-aminophenyl)-N-(3-methylsulfanylpropyl)pyrazole-3-carboxamide
CID 63981332
1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide
CID 106223477
1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide
CID 114414651
methoxymethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 65365026
1-(4-aminophenyl)-N-pyrimidin-5-ylpyrazole-3-carboxamide
CID 107587342
[2-(ethylamino)-2-oxoethyl] 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61314891

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide (CID 106327787) is 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide is CCC(C)(CC)NC(=O)c1ccn(-c2ccc(N)cc2)n1.
What is the InChIKey of 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide?
The InChIKey is YNJHLBZJYMOUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-4-16(3,5-2)18-15(21)14-10-11-20(19-14)13-8-6-12(17)7-9-13/h6-11H,4-5,17H2,1-3H3,(H,18,21).
What are the key properties of 1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide?
1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.76, 5 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-methylpentan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 106327787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).