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

C13H9ClF3N3O3 — CID 167822851

IUPAC3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C13H9ClF3N3O3/c14-8-3-7(12(22)23)4-9(5-8)18-11(21)6-20-2-1-10(19-20)13(15,16)17/h1-5H,6H2,(H,18,21)(H,22,23)
InChIKeyCFLPJZVURIXRES-UHFFFAOYSA-N
MW347.68 g/mol
LogP2.89
Rot. Bonds4

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

3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid (PubChem CID 167822851) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid
PubChem CID167822851
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC Name3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C13H9ClF3N3O3/c14-8-3-7(12(22)23)4-9(5-8)18-11(21)6-20-2-1-10(19-20)13(15,16)17/h1-5H,6H2,(H,18,21)(H,22,23)
InChIKeyCFLPJZVURIXRES-UHFFFAOYSA-N
XLogP2.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26591497
N-(4-chloro-2-fluorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26696400
N-(3,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9096694
3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 115348267
N-(4-phenoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2505978
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530737
N,N-dimethyl-4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzamide
CID 38107131
N-(2,3,4,5,6-pentafluorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530808
N-[3-(methylcarbamoylamino)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 36825341
N-(1-methylpyrazol-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 32604372
1-methyl-N-[4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19530968
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530768

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid (CID 167822851) is 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid is O=C(Cn1ccc(C(F)(F)F)n1)Nc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid?
The InChIKey is CFLPJZVURIXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c14-8-3-7(12(22)23)4-9(5-8)18-11(21)6-20-2-1-10(19-20)13(15,16)17/h1-5H,6H2,(H,18,21)(H,22,23).
What are the key properties of 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid?
3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid has a molecular weight of 347.68 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 167822851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).