4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid

C14H13F3N2O2 — CID 175308580

IUPAC4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)12-7-8-19(18-12)11-5-1-3-10(9-11)4-2-6-13(20)21/h1,3,5,7-9H,2,4,6H2,(H,20,21)
InChIKeyWGQUIBXXNMGLRV-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.30
Rot. Bonds5

About 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid

4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid (PubChem CID 175308580) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid
PubChem CID175308580
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)12-7-8-19(18-12)11-5-1-3-10(9-11)4-2-6-13(20)21/h1,3,5,7-9H,2,4,6H2,(H,20,21)
InChIKeyWGQUIBXXNMGLRV-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid
CID 117334098
4-methyl-4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]pentanoic acid
CID 119357520
1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 66016332
4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
CID 117336301
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 141027256
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
N-methyl-N-methylsulfonyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 71969427
3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809
N-(1-aminopropan-2-yl)-N-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119584808
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119656567
N-(1-aminopropan-2-yl)-N-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride
CID 119584807

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid?
The IUPAC name of 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid (CID 175308580) is 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid is O=C(O)CCCc1cccc(-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid?
The InChIKey is WGQUIBXXNMGLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)12-7-8-19(18-12)11-5-1-3-10(9-11)4-2-6-13(20)21/h1,3,5,7-9H,2,4,6H2,(H,20,21).
What are the key properties of 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid?
4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid has a molecular weight of 298.26 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid is sourced from PubChem (CID 175308580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).