2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid

C25H18N2O2 — CID 71458972

IUPAC2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C25H18N2O2/c28-24(29)17-22-18-27(23-9-5-2-6-10-23)26-25(22)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-16,18H,17H2,(H,28,29)
InChIKeyTZKDUBUBNILMQS-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.57
Rot. Bonds4

About 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid

2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid (PubChem CID 71458972) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid
PubChem CID71458972
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C25H18N2O2/c28-24(29)17-22-18-27(23-9-5-2-6-10-23)26-25(22)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-16,18H,17H2,(H,28,29)
InChIKeyTZKDUBUBNILMQS-UHFFFAOYSA-N
XLogP4.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid (CID 71458972) is 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid?
The InChIKey is TZKDUBUBNILMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2/c28-24(29)17-22-18-27(23-9-5-2-6-10-23)26-25(22)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-16,18H,17H2,(H,28,29).
What are the key properties of 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid?
2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 71458972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).