3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid

C9H11F3N2O2 — CID 83896951

IUPAC3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
SMILESCC(CC(=O)O)c1ccnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-6(4-8(15)16)7-2-3-13-14(7)5-9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyAHYPBOONLAUNJG-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.02
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid

3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid (PubChem CID 83896951) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
PubChem CID83896951
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
SMILESCC(CC(=O)O)c1ccnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-6(4-8(15)16)7-2-3-13-14(7)5-9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyAHYPBOONLAUNJG-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 124602659
2-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 129321797
3-(1-methyl-1H-pyrazol-3-yl)propanoic acid
CID 19622629
3-(1-methyl-1H-pyrazol-5-yl)propanoic acid
CID 19622632
4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 83680740
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
2-(1-methyl-1H-pyrazol-5-yl)propanoic acid hydrochloride
CID 121553601
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 124745805
2-(5-cyclopropyl-1H-pyrazol-1-yl)pentanoic acid
CID 137942806
2-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]propanoic acid
CID 155937641
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid (CID 83896951) is 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid is CC(CC(=O)O)c1ccnn1CC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The InChIKey is AHYPBOONLAUNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6(4-8(15)16)7-2-3-13-14(7)5-9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 83896951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).