4-(3-pyrazol-1-ylprop-1-ynyl)aniline

C12H11N3 — CID 122242251

IUPAC4-(3-pyrazol-1-ylprop-1-ynyl)aniline
SMILESNc1ccc(C#CCn2cccn2)cc1
InChIInChI=1S/C12H11N3/c13-12-6-4-11(5-7-12)3-1-9-15-10-2-8-14-15/h2,4-8,10H,9,13H2
InChIKeyKSKCOISNMILZAN-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.52
Rot. Bonds1

About 4-(3-pyrazol-1-ylprop-1-ynyl)aniline

4-(3-pyrazol-1-ylprop-1-ynyl)aniline (PubChem CID 122242251) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(3-pyrazol-1-ylprop-1-ynyl)aniline.

Molecular Properties

Compound Name4-(3-pyrazol-1-ylprop-1-ynyl)aniline
PubChem CID122242251
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name4-(3-pyrazol-1-ylprop-1-ynyl)aniline
SMILESNc1ccc(C#CCn2cccn2)cc1
InChIInChI=1S/C12H11N3/c13-12-6-4-11(5-7-12)3-1-9-15-10-2-8-14-15/h2,4-8,10H,9,13H2
InChIKeyKSKCOISNMILZAN-UHFFFAOYSA-N
XLogP1.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-(3-pyrazol-1-ylprop-1-ynyl)aniline?
The IUPAC name of 4-(3-pyrazol-1-ylprop-1-ynyl)aniline (CID 122242251) is 4-(3-pyrazol-1-ylprop-1-ynyl)aniline.
What is the SMILES notation for 4-(3-pyrazol-1-ylprop-1-ynyl)aniline?
The canonical SMILES for 4-(3-pyrazol-1-ylprop-1-ynyl)aniline is Nc1ccc(C#CCn2cccn2)cc1.
What is the InChIKey of 4-(3-pyrazol-1-ylprop-1-ynyl)aniline?
The InChIKey is KSKCOISNMILZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c13-12-6-4-11(5-7-12)3-1-9-15-10-2-8-14-15/h2,4-8,10H,9,13H2.
What are the key properties of 4-(3-pyrazol-1-ylprop-1-ynyl)aniline?
4-(3-pyrazol-1-ylprop-1-ynyl)aniline has a molecular weight of 197.24 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrazol-1-ylprop-1-ynyl)aniline is sourced from PubChem (CID 122242251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).