3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid

C21H17FN2O4 — CID 126754407

IUPAC3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid
SMILESCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)O)c3F)c2)c1C1CC1
InChIInChI=1S/C21H17FN2O4/c1-28-21(27)17-11-23-24(19(17)12-8-9-12)14-5-2-4-13(10-14)15-6-3-7-16(18(15)22)20(25)26/h2-7,10-12H,8-9H2,1H3,(H,25,26)
InChIKeyVBZFCNNJKUHDLR-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.04
Rot. Bonds5

About 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid

3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid (PubChem CID 126754407) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid
PubChem CID126754407
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid
SMILESCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)O)c3F)c2)c1C1CC1
InChIInChI=1S/C21H17FN2O4/c1-28-21(27)17-11-23-24(19(17)12-8-9-12)14-5-2-4-13(10-14)15-6-3-7-16(18(15)22)20(25)26/h2-7,10-12H,8-9H2,1H3,(H,25,26)
InChIKeyVBZFCNNJKUHDLR-UHFFFAOYSA-N
XLogP4.04
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-ene-5-carbonyl)phenyl]phenyl]pyrazole-4-carboxylate
CID 129025133
5-cyclopentyl-1-[3-[3-(dimethylcarbamoyl)-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid
CID 126753983
methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
CID 126754128
1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 126754599
5-cyclopropyl-1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754491
5-cyclopropyl-1-[3-[2-fluoro-3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754339
5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754460
5-cyclopropyl-1-[3-[3-(oxolan-2-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754536
1-(3-cyanophenyl)-5-cyclopropylpyrazole-4-carboxylic acid
CID 43542935
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
1-[3-[3-(azepane-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754692
5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 63173747

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid (CID 126754407) is 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid is COC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)O)c3F)c2)c1C1CC1.
What is the InChIKey of 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid?
The InChIKey is VBZFCNNJKUHDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-28-21(27)17-11-23-24(19(17)12-8-9-12)14-5-2-4-13(10-14)15-6-3-7-16(18(15)22)20(25)26/h2-7,10-12H,8-9H2,1H3,(H,25,26).
What are the key properties of 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid?
3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid has a molecular weight of 380.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 126754407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).