2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid

C18H12F3N3O3 — CID 2795596

IUPAC2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3O3/c19-18(20,21)15-9-10-22-24(15)12-7-5-11(6-8-12)23-16(25)13-3-1-2-4-14(13)17(26)27/h1-10H,(H,23,25)(H,26,27)
InChIKeyOUFPMNGLEOXUFA-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.84
Rot. Bonds4

About 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid

2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 2795596) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
PubChem CID2795596
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3O3/c19-18(20,21)15-9-10-22-24(15)12-7-5-11(6-8-12)23-16(25)13-3-1-2-4-14(13)17(26)27/h1-10H,(H,23,25)(H,26,27)
InChIKeyOUFPMNGLEOXUFA-UHFFFAOYSA-N
XLogP3.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid (CID 2795596) is 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is OUFPMNGLEOXUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c19-18(20,21)15-9-10-22-24(15)12-7-5-11(6-8-12)23-16(25)13-3-1-2-4-14(13)17(26)27/h1-10H,(H,23,25)(H,26,27).
What are the key properties of 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 375.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2795596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).