4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid

C16H14N2O2 — CID 622363

IUPAC4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C16H14N2O2/c19-16(20)13-6-8-14(9-7-13)18-11-10-15(17-18)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyLAPVFTFXZOTVLT-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.00
Rot. Bonds3

About 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid

4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid (PubChem CID 622363) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid
PubChem CID622363
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C16H14N2O2/c19-16(20)13-6-8-14(9-7-13)18-11-10-15(17-18)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyLAPVFTFXZOTVLT-UHFFFAOYSA-N
XLogP3.00
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 79480
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4-((4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)benzoic acid
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4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-yl)-benzoic acid
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4-[Acetyl(benzyl)amino]benzoic acid
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4-(Pyrrolidin-1-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid?
The IUPAC name of 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid (CID 622363) is 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid is O=C(O)c1ccc(N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid?
The InChIKey is LAPVFTFXZOTVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c19-16(20)13-6-8-14(9-7-13)18-11-10-15(17-18)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid?
4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid is sourced from PubChem (CID 622363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).