2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid

C25H17ClN2O2 — CID 71455332

IUPAC2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H17ClN2O2/c26-22-6-4-5-19(15-22)10-9-18-11-13-20(14-12-18)25-21(16-24(29)30)17-28(27-25)23-7-2-1-3-8-23/h1-8,11-15,17H,16H2,(H,29,30)
InChIKeyFTUKXVZQJYUFOE-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.22
Rot. Bonds4

About 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid

2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid (PubChem CID 71455332) has the molecular formula C25H17ClN2O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid
PubChem CID71455332
Molecular FormulaC25H17ClN2O2
Molecular Weight412.88 g/mol
Exact Mass412.10
IUPAC Name2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H17ClN2O2/c26-22-6-4-5-19(15-22)10-9-18-11-13-20(14-12-18)25-21(16-24(29)30)17-28(27-25)23-7-2-1-3-8-23/h1-8,11-15,17H,16H2,(H,29,30)
InChIKeyFTUKXVZQJYUFOE-UHFFFAOYSA-N
XLogP5.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.22
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-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid (CID 71455332) is 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid is O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid?
The InChIKey is FTUKXVZQJYUFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2/c26-22-6-4-5-19(15-22)10-9-18-11-13-20(14-12-18)25-21(16-24(29)30)17-28(27-25)23-7-2-1-3-8-23/h1-8,11-15,17H,16H2,(H,29,30).
What are the key properties of 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid?
2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid has a molecular weight of 412.88 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 71455332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).