1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide

C14H14N4O — CID 114414651

IUPAC1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide
SMILESC#CC(C)NC(=O)c1ccn(-c2ccc(N)cc2)n1
InChIInChI=1S/C14H14N4O/c1-3-10(2)16-14(19)13-8-9-18(17-13)12-6-4-11(15)5-7-12/h1,4-10H,15H2,2H3,(H,16,19)
InChIKeyZGIQTOYCXBPXCY-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.21
Rot. Bonds3

About 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide

1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide (PubChem CID 114414651) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide
PubChem CID114414651
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide
SMILESC#CC(C)NC(=O)c1ccn(-c2ccc(N)cc2)n1
InChIInChI=1S/C14H14N4O/c1-3-10(2)16-14(19)13-8-9-18(17-13)12-6-4-11(15)5-7-12/h1,4-10H,15H2,2H3,(H,16,19)
InChIKeyZGIQTOYCXBPXCY-UHFFFAOYSA-N
XLogP1.21
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide (CID 114414651) is 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide is C#CC(C)NC(=O)c1ccn(-c2ccc(N)cc2)n1.
What is the InChIKey of 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide?
The InChIKey is ZGIQTOYCXBPXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-3-10(2)16-14(19)13-8-9-18(17-13)12-6-4-11(15)5-7-12/h1,4-10H,15H2,2H3,(H,16,19).
What are the key properties of 1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide?
1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 1.21, 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-but-3-yn-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 114414651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).