5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C11H7ClF3N3O2 — CID 107197120

IUPAC5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESNc1cc(Cl)c(-n2cc(C(F)(F)F)cn2)c(C(=O)O)c1
InChIInChI=1S/C11H7ClF3N3O2/c12-8-2-6(16)1-7(10(19)20)9(8)18-4-5(3-17-18)11(13,14)15/h1-4H,16H2,(H,19,20)
InChIKeyDUNWOECVCAQLRM-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.82
Rot. Bonds2

About 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid

5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 107197120) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID107197120
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Name5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESNc1cc(Cl)c(-n2cc(C(F)(F)F)cn2)c(C(=O)O)c1
InChIInChI=1S/C11H7ClF3N3O2/c12-8-2-6(16)1-7(10(19)20)9(8)18-4-5(3-17-18)11(13,14)15/h1-4H,16H2,(H,19,20)
InChIKeyDUNWOECVCAQLRM-UHFFFAOYSA-N
XLogP2.82
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(4-chloropyrazol-1-yl)benzoic acid
CID 107197071
2-amino-5-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-4-carboxylic acid
CID 114195589
methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate
CID 107197122
ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
CID 107197073
3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 82995990
ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate
CID 107197136
4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid
CID 114213803
5-amino-2-chloro-3-(trifluoromethyl)benzoic acid
CID 134413268
3,5-dichloro-4-(4-methylpyrazol-1-yl)aniline
CID 106890907
3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 80752611
methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 115935524
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 54173610

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 107197120) is 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid is Nc1cc(Cl)c(-n2cc(C(F)(F)F)cn2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is DUNWOECVCAQLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c12-8-2-6(16)1-7(10(19)20)9(8)18-4-5(3-17-18)11(13,14)15/h1-4H,16H2,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 305.64 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 107197120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).