2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid

C22H16FN3O3 — CID 135355476

IUPAC2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccc(F)cc2)cc1=O
InChIInChI=1S/C22H16FN3O3/c1-25-13-19(18(10-21(25)27)14-6-8-16(23)9-7-14)15-11-24-26(12-15)20-5-3-2-4-17(20)22(28)29/h2-13H,1H3,(H,28,29)
InChIKeyWPJUZQCYFGOQLV-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.74
Rot. Bonds4

About 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid

2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid (PubChem CID 135355476) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
PubChem CID135355476
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccc(F)cc2)cc1=O
InChIInChI=1S/C22H16FN3O3/c1-25-13-19(18(10-21(25)27)14-6-8-16(23)9-7-14)15-11-24-26(12-15)20-5-3-2-4-17(20)22(28)29/h2-13H,1H3,(H,28,29)
InChIKeyWPJUZQCYFGOQLV-UHFFFAOYSA-N
XLogP3.74
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Pyrazolylbenzoic acid
CID 4738383
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 847409
example 8 (cis racemate) [WO2017060855A1]
CID 139030534
5-Cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 157010570
5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754491
1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
CID 129024631
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24965998
5-Fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967069

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid (CID 135355476) is 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid is Cn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccc(F)cc2)cc1=O.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The InChIKey is WPJUZQCYFGOQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c1-25-13-19(18(10-21(25)27)14-6-8-16(23)9-7-14)15-11-24-26(12-15)20-5-3-2-4-17(20)22(28)29/h2-13H,1H3,(H,28,29).
What are the key properties of 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid has a molecular weight of 389.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135355476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).