1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole

C14H14N2 — CID 70693623

IUPAC1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole
SMILESCc1nn(C)c(C)c1C#Cc1ccccc1
InChIInChI=1S/C14H14N2/c1-11-14(12(2)16(3)15-11)10-9-13-7-5-4-6-8-13/h4-8H,1-3H3
InChIKeyHVYXVOGQMZRJOH-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.44
Rot. Bonds

About 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole

1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole (PubChem CID 70693623) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole.

Molecular Properties

Compound Name1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole
PubChem CID70693623
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole
SMILESCc1nn(C)c(C)c1C#Cc1ccccc1
InChIInChI=1S/C14H14N2/c1-11-14(12(2)16(3)15-11)10-9-13-7-5-4-6-8-13/h4-8H,1-3H3
InChIKeyHVYXVOGQMZRJOH-UHFFFAOYSA-N
XLogP2.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.44
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 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole?
The IUPAC name of 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole (CID 70693623) is 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole.
What is the SMILES notation for 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole?
The canonical SMILES for 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole is Cc1nn(C)c(C)c1C#Cc1ccccc1.
What is the InChIKey of 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole?
The InChIKey is HVYXVOGQMZRJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-11-14(12(2)16(3)15-11)10-9-13-7-5-4-6-8-13/h4-8H,1-3H3.
What are the key properties of 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole?
1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole has a molecular weight of 210.28 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-4-(2-phenylethynyl)pyrazole is sourced from PubChem (CID 70693623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).