1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole

C9H13F3N2 — CID 130713276

IUPAC1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)C(C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2/c1-6(2)7(3)14-5-4-8(13-14)9(10,11)12/h4-7H,1-3H3
InChIKeyUWNQQOJYYPLPPE-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.12
Rot. Bonds2

About 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole

1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 130713276) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID130713276
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)C(C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2/c1-6(2)7(3)14-5-4-8(13-14)9(10,11)12/h4-7H,1-3H3
InChIKeyUWNQQOJYYPLPPE-UHFFFAOYSA-N
XLogP3.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole (CID 130713276) is 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole is CC(C)C(C)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is UWNQQOJYYPLPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-6(2)7(3)14-5-4-8(13-14)9(10,11)12/h4-7H,1-3H3.
What are the key properties of 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole?
1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 130713276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).