4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid

C17H13FN2O3 — CID 71185286

IUPAC4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=NN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C17H13FN2O3/c18-14-3-1-2-13(10-14)16(21)20-9-8-15(19-20)11-4-6-12(7-5-11)17(22)23/h1-7,10H,8-9H2,(H,22,23)
InChIKeyIBTSNZJBUMUAPI-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.77
Rot. Bonds3

About 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid

4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 71185286) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID71185286
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=NN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C17H13FN2O3/c18-14-3-1-2-13(10-14)16(21)20-9-8-15(19-20)11-4-6-12(7-5-11)17(22)23/h1-7,10H,8-9H2,(H,22,23)
InChIKeyIBTSNZJBUMUAPI-UHFFFAOYSA-N
XLogP2.77
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 71185286) is 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid is O=C(O)c1ccc(C2=NN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is IBTSNZJBUMUAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-14-3-1-2-13(10-14)16(21)20-9-8-15(19-20)11-4-6-12(7-5-11)17(22)23/h1-7,10H,8-9H2,(H,22,23).
What are the key properties of 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 312.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 71185286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).