4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid

C12H10F3N3O2 — CID 79779420

IUPAC4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCn1ccc(Nc2ccc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N3O2/c1-18-5-4-10(17-18)16-7-2-3-8(11(19)20)9(6-7)12(13,14)15/h2-6H,1H3,(H,16,17)(H,19,20)
InChIKeyUBGQMXPXXAZLEP-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.88
Rot. Bonds3

About 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid

4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 79779420) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid
PubChem CID79779420
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCn1ccc(Nc2ccc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N3O2/c1-18-5-4-10(17-18)16-7-2-3-8(11(19)20)9(6-7)12(13,14)15/h2-6H,1H3,(H,16,17)(H,19,20)
InChIKeyUBGQMXPXXAZLEP-UHFFFAOYSA-N
XLogP2.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid (CID 79779420) is 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid is Cn1ccc(Nc2ccc(C(=O)O)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is UBGQMXPXXAZLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-5-4-10(17-18)16-7-2-3-8(11(19)20)9(6-7)12(13,14)15/h2-6H,1H3,(H,16,17)(H,19,20).
What are the key properties of 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 285.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79779420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).