5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole

C17H12N2 — CID 2822641

IUPAC5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole
SMILESC(#Cc1ccc(-c2ccn[nH]2)cc1)c1ccccc1
InChIInChI=1S/C17H12N2/c1-2-4-14(5-3-1)6-7-15-8-10-16(11-9-15)17-12-13-18-19-17/h1-5,8-13H,(H,18,19)
InChIKeyGDKZOCUBOSPEKS-UHFFFAOYSA-N
MW244.30 g/mol
LogP3.48
Rot. Bonds1

About 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole

5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole (PubChem CID 2822641) has the molecular formula C17H12N2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole
PubChem CID2822641
Molecular FormulaC17H12N2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole
SMILESC(#Cc1ccc(-c2ccn[nH]2)cc1)c1ccccc1
InChIInChI=1S/C17H12N2/c1-2-4-14(5-3-1)6-7-15-8-10-16(11-9-15)17-12-13-18-19-17/h1-5,8-13H,(H,18,19)
InChIKeyGDKZOCUBOSPEKS-UHFFFAOYSA-N
XLogP3.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole?
The IUPAC name of 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole (CID 2822641) is 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole?
The canonical SMILES for 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole is C(#Cc1ccc(-c2ccn[nH]2)cc1)c1ccccc1.
What is the InChIKey of 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole?
The InChIKey is GDKZOCUBOSPEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2/c1-2-4-14(5-3-1)6-7-15-8-10-16(11-9-15)17-12-13-18-19-17/h1-5,8-13H,(H,18,19).
What are the key properties of 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole?
5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole has a molecular weight of 244.30 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 2822641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).