2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C8H8ClF3N2O2 — CID 19576681

IUPAC2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1cc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2O2/c1-2-5(7(15)16)14-3-4(9)6(13-14)8(10,11)12/h3,5H,2H2,1H3,(H,15,16)
InChIKeyNEKKYQSMOFNZEV-UHFFFAOYSA-N
MW256.61 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 19576681) has the molecular formula C8H8ClF3N2O2 and a molecular weight of 256.61 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID19576681
Molecular FormulaC8H8ClF3N2O2
Molecular Weight256.61 g/mol
Exact Mass256.02
IUPAC Name2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1cc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2O2/c1-2-5(7(15)16)14-3-4(9)6(13-14)8(10,11)12/h3,5H,2H2,1H3,(H,15,16)
InChIKeyNEKKYQSMOFNZEV-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetic acid
CID 3268477
2-(4-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 19576709
2-(4-iodo-5-methyl-1H-pyrazol-1-yl)butanoic acid
CID 60136725
1H-Pyrazole-1-acetic acid, alpha-ethyl-4-iodo-3-methyl-
CID 60136727
2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 86208017
2-(4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid
CID 119055638
4-Chloro-3-methyl-1H-pyrazole-1-propanoic acid
CID 7018410
(2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 42552207
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
CID 19620739
3-methyl-2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid
CID 43670354
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 66911458
2-[3-(Trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 83037561

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 19576681) is 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1cc(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is NEKKYQSMOFNZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2/c1-2-5(7(15)16)14-3-4(9)6(13-14)8(10,11)12/h3,5H,2H2,1H3,(H,15,16).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 256.61 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 19576681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).