2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C14H19F3N2O3 — CID 66911505

IUPAC2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)cc1C(=O)CC(C)(C)C
InChIInChI=1S/C14H19F3N2O3/c1-5-8(12(21)22)19-9(10(20)7-13(2,3)4)6-11(18-19)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,21,22)
InChIKeyJWFMLQLYEMUKFE-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.56
Rot. Bonds5

About 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 66911505) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID66911505
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)cc1C(=O)CC(C)(C)C
InChIInChI=1S/C14H19F3N2O3/c1-5-8(12(21)22)19-9(10(20)7-13(2,3)4)6-11(18-19)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,21,22)
InChIKeyJWFMLQLYEMUKFE-UHFFFAOYSA-N
XLogP3.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 66911505) is 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(C(F)(F)F)cc1C(=O)CC(C)(C)C.
What is the InChIKey of 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is JWFMLQLYEMUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-5-8(12(21)22)19-9(10(20)7-13(2,3)4)6-11(18-19)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,21,22).
What are the key properties of 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 320.31 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 66911505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).