2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C12H17F3N2O2 — CID 66911544

IUPAC2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C12H17F3N2O2/c1-5-7(10(18)19)17-9(11(2,3)4)6-8(16-17)12(13,14)15/h6-7H,5H2,1-4H3,(H,18,19)
InChIKeyNSLKLEXQFGHZAQ-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.24
Rot. Bonds3

About 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 66911544) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID66911544
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C12H17F3N2O2/c1-5-7(10(18)19)17-9(11(2,3)4)6-8(16-17)12(13,14)15/h6-7H,5H2,1-4H3,(H,18,19)
InChIKeyNSLKLEXQFGHZAQ-UHFFFAOYSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 7018513
CID 7018513
CID 6485412
CID 6485412
CID 6485414
CID 6485414
CID 6485707
CID 6485707
CID 7017068
CID 7017068
CID 67464323
CID 67464323
CID 4175028
CID 4175028
CID 6485415
CID 6485415
CID 17024830
CID 17024830
CID 7018686
CID 7018686
CID 17024870
CID 17024870
CID 19576698
CID 19576698

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 66911544) is 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is NSLKLEXQFGHZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-5-7(10(18)19)17-9(11(2,3)4)6-8(16-17)12(13,14)15/h6-7H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 278.27 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 66911544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).