2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid

C12H10F3N3O2 — CID 151139228

IUPAC2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
SMILESCn1nccc1-c1cc(C(=O)O)c(N)cc1C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c1-18-10(2-3-17-18)6-4-7(11(19)20)9(16)5-8(6)12(13,14)15/h2-5H,16H2,1H3,(H,19,20)
InChIKeyMVVLCCABIXDTFO-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.39
Rot. Bonds2

About 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid

2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid (PubChem CID 151139228) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
PubChem CID151139228
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
SMILESCn1nccc1-c1cc(C(=O)O)c(N)cc1C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c1-18-10(2-3-17-18)6-4-7(11(19)20)9(16)5-8(6)12(13,14)15/h2-5H,16H2,1H3,(H,19,20)
InChIKeyMVVLCCABIXDTFO-UHFFFAOYSA-N
XLogP2.39
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid (CID 151139228) is 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid is Cn1nccc1-c1cc(C(=O)O)c(N)cc1C(F)(F)F.
What is the InChIKey of 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is MVVLCCABIXDTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-10(2-3-17-18)6-4-7(11(19)20)9(16)5-8(6)12(13,14)15/h2-5H,16H2,1H3,(H,19,20).
What are the key properties of 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 285.23 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 151139228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).