3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole

C9H13F3N2 — CID 123738862

IUPAC3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole
SMILESCn1cc(C(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C9H13F3N2/c1-8(2,3)7-6(9(10,11)12)5-14(4)13-7/h5H,1-4H3
InChIKeyQYPHZNBRBBOKCV-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.74
Rot. Bonds

About 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole

3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole (PubChem CID 123738862) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole
PubChem CID123738862
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole
SMILESCn1cc(C(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C9H13F3N2/c1-8(2,3)7-6(9(10,11)12)5-14(4)13-7/h5H,1-4H3
InChIKeyQYPHZNBRBBOKCV-UHFFFAOYSA-N
XLogP2.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole (CID 123738862) is 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole is Cn1cc(C(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole?
The InChIKey is QYPHZNBRBBOKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-8(2,3)7-6(9(10,11)12)5-14(4)13-7/h5H,1-4H3.
What are the key properties of 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole?
3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 123738862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).