1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole

C11H17F3N2 — CID 59407463

IUPAC1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)CCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H17F3N2/c1-10(2,3)6-4-7-16-8-5-9(15-16)11(12,13)14/h5,8H,4,6-7H2,1-3H3
InChIKeyBGCRIAAONLJKBE-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.73
Rot. Bonds3

About 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole

1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole (PubChem CID 59407463) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole
PubChem CID59407463
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Name1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)CCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H17F3N2/c1-10(2,3)6-4-7-16-8-5-9(15-16)11(12,13)14/h5,8H,4,6-7H2,1-3H3
InChIKeyBGCRIAAONLJKBE-UHFFFAOYSA-N
XLogP3.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole (CID 59407463) is 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole is CC(C)(C)CCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is BGCRIAAONLJKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-10(2,3)6-4-7-16-8-5-9(15-16)11(12,13)14/h5,8H,4,6-7H2,1-3H3.
What are the key properties of 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole?
1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 234.26 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59407463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).