3-(1-phenylpyrazol-4-yl)prop-2-ynal

C12H8N2O — CID 22631148

IUPAC3-(1-phenylpyrazol-4-yl)prop-2-ynal
SMILESO=CC#Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H8N2O/c15-8-4-5-11-9-13-14(10-11)12-6-2-1-3-7-12/h1-3,6-10H
InChIKeyWWSPKCQYZZBCET-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.42
Rot. Bonds1

About 3-(1-phenylpyrazol-4-yl)prop-2-ynal

3-(1-phenylpyrazol-4-yl)prop-2-ynal (PubChem CID 22631148) has the molecular formula C12H8N2O and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(1-phenylpyrazol-4-yl)prop-2-ynal.

Molecular Properties

Compound Name3-(1-phenylpyrazol-4-yl)prop-2-ynal
PubChem CID22631148
Molecular FormulaC12H8N2O
Molecular Weight196.21 g/mol
Exact Mass196.06
IUPAC Name3-(1-phenylpyrazol-4-yl)prop-2-ynal
SMILESO=CC#Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H8N2O/c15-8-4-5-11-9-13-14(10-11)12-6-2-1-3-7-12/h1-3,6-10H
InChIKeyWWSPKCQYZZBCET-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpyrazol-4-yl)prop-2-ynal?
The IUPAC name of 3-(1-phenylpyrazol-4-yl)prop-2-ynal (CID 22631148) is 3-(1-phenylpyrazol-4-yl)prop-2-ynal.
What is the SMILES notation for 3-(1-phenylpyrazol-4-yl)prop-2-ynal?
The canonical SMILES for 3-(1-phenylpyrazol-4-yl)prop-2-ynal is O=CC#Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-(1-phenylpyrazol-4-yl)prop-2-ynal?
The InChIKey is WWSPKCQYZZBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O/c15-8-4-5-11-9-13-14(10-11)12-6-2-1-3-7-12/h1-3,6-10H.
What are the key properties of 3-(1-phenylpyrazol-4-yl)prop-2-ynal?
3-(1-phenylpyrazol-4-yl)prop-2-ynal has a molecular weight of 196.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpyrazol-4-yl)prop-2-ynal is sourced from PubChem (CID 22631148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).