4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid

C20H19FN2O3 — CID 124953512

IUPAC4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
SMILESCC[C@H](O)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3/c1-2-17(24)12-23-19(14-7-9-16(21)10-8-14)11-18(22-23)13-3-5-15(6-4-13)20(25)26/h3-11,17,24H,2,12H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyDVTMNJOYVCSWCD-KRWDZBQOSA-N
MW354.38 g/mol
LogP3.83
Rot. Bonds6

About 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid

4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid (PubChem CID 124953512) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
PubChem CID124953512
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
SMILESCC[C@H](O)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3/c1-2-17(24)12-23-19(14-7-9-16(21)10-8-14)11-18(22-23)13-3-5-15(6-4-13)20(25)26/h3-11,17,24H,2,12H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyDVTMNJOYVCSWCD-KRWDZBQOSA-N
XLogP3.83
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid (CID 124953512) is 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid is CC[C@H](O)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid?
The InChIKey is DVTMNJOYVCSWCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-2-17(24)12-23-19(14-7-9-16(21)10-8-14)11-18(22-23)13-3-5-15(6-4-13)20(25)26/h3-11,17,24H,2,12H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid?
4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid has a molecular weight of 354.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 124953512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).