2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C10H13F3N2O2 — CID 65247865

IUPAC2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(C)(CCn1cc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C10H13F3N2O2/c1-9(2,8(16)17)3-4-15-6-7(5-14-15)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyYXPVKESUYRYWBH-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.40
Rot. Bonds4

About 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid

2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 65247865) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID65247865
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(C)(CCn1cc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C10H13F3N2O2/c1-9(2,8(16)17)3-4-15-6-7(5-14-15)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyYXPVKESUYRYWBH-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 65247865) is 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CC(C)(CCn1cc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is YXPVKESUYRYWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-9(2,8(16)17)3-4-15-6-7(5-14-15)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 65247865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).