2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid

C18H14FN3O3 — CID 39853418

IUPAC2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C18H14FN3O3/c19-13-5-3-4-12(8-13)10-22-11-14(9-20-22)21-17(23)15-6-1-2-7-16(15)18(24)25/h1-9,11H,10H2,(H,21,23)(H,24,25)
InChIKeyJDGQLYLXMSRQBK-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.02
Rot. Bonds5

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

2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid (PubChem CID 39853418) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
PubChem CID39853418
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C18H14FN3O3/c19-13-5-3-4-12(8-13)10-22-11-14(9-20-22)21-17(23)15-6-1-2-7-16(15)18(24)25/h1-9,11H,10H2,(H,21,23)(H,24,25)
InChIKeyJDGQLYLXMSRQBK-UHFFFAOYSA-N
XLogP3.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336536
2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 35521452
4-fluoro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338140
3-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336537
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide
CID 35521362
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19336532
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19336525
2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492261
2-fluoro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17088846
4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475916
1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262297
4-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475123

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid (CID 39853418) is 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cnn(Cc2cccc(F)c2)c1.
What is the InChIKey of 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid?
The InChIKey is JDGQLYLXMSRQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-13-5-3-4-12(8-13)10-22-11-14(9-20-22)21-17(23)15-6-1-2-7-16(15)18(24)25/h1-9,11H,10H2,(H,21,23)(H,24,25).
What are the key properties of 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid?
2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid has a molecular weight of 339.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 39853418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).