4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid

C18H14FN3O3 — CID 91647055

IUPAC4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1nn(-c2ccccc2)cc1C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C18H14FN3O3/c1-11-14(10-22(21-11)13-5-3-2-4-6-13)17(23)20-16-9-12(18(24)25)7-8-15(16)19/h2-10H,1H3,(H,20,23)(H,24,25)
InChIKeySINSJHKUKZYJRX-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.27
Rot. Bonds4

About 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid

4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 91647055) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID91647055
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1nn(-c2ccccc2)cc1C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C18H14FN3O3/c1-11-14(10-22(21-11)13-5-3-2-4-6-13)17(23)20-16-9-12(18(24)25)7-8-15(16)19/h2-10H,1H3,(H,20,23)(H,24,25)
InChIKeySINSJHKUKZYJRX-UHFFFAOYSA-N
XLogP3.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid (CID 91647055) is 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid is Cc1nn(-c2ccccc2)cc1C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is SINSJHKUKZYJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-11-14(10-22(21-11)13-5-3-2-4-6-13)17(23)20-16-9-12(18(24)25)7-8-15(16)19/h2-10H,1H3,(H,20,23)(H,24,25).
What are the key properties of 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid?
4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 339.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 91647055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).