1,5-dimethyl-4-(2-phenylethynyl)pyrazole

C13H12N2 — CID 5235227

IUPAC1,5-dimethyl-4-(2-phenylethynyl)pyrazole
SMILESCc1c(C#Cc2ccccc2)cnn1C
InChIInChI=1S/C13H12N2/c1-11-13(10-14-15(11)2)9-8-12-6-4-3-5-7-12/h3-7,10H,1-2H3
InChIKeyXOIXVIYBKPOBJW-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.13
Rot. Bonds

About 1,5-dimethyl-4-(2-phenylethynyl)pyrazole

1,5-dimethyl-4-(2-phenylethynyl)pyrazole (PubChem CID 5235227) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1,5-dimethyl-4-(2-phenylethynyl)pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-4-(2-phenylethynyl)pyrazole
PubChem CID5235227
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name1,5-dimethyl-4-(2-phenylethynyl)pyrazole
SMILESCc1c(C#Cc2ccccc2)cnn1C
InChIInChI=1S/C13H12N2/c1-11-13(10-14-15(11)2)9-8-12-6-4-3-5-7-12/h3-7,10H,1-2H3
InChIKeyXOIXVIYBKPOBJW-UHFFFAOYSA-N
XLogP2.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(2-phenylethynyl)pyrazole?
The IUPAC name of 1,5-dimethyl-4-(2-phenylethynyl)pyrazole (CID 5235227) is 1,5-dimethyl-4-(2-phenylethynyl)pyrazole.
What is the SMILES notation for 1,5-dimethyl-4-(2-phenylethynyl)pyrazole?
The canonical SMILES for 1,5-dimethyl-4-(2-phenylethynyl)pyrazole is Cc1c(C#Cc2ccccc2)cnn1C.
What is the InChIKey of 1,5-dimethyl-4-(2-phenylethynyl)pyrazole?
The InChIKey is XOIXVIYBKPOBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-11-13(10-14-15(11)2)9-8-12-6-4-3-5-7-12/h3-7,10H,1-2H3.
What are the key properties of 1,5-dimethyl-4-(2-phenylethynyl)pyrazole?
1,5-dimethyl-4-(2-phenylethynyl)pyrazole has a molecular weight of 196.25 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(2-phenylethynyl)pyrazole is sourced from PubChem (CID 5235227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).