1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole

C9H13F3N2 — CID 146377403

IUPAC1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)cnn1C(C)(C)C
InChIInChI=1S/C9H13F3N2/c1-6-7(9(10,11)12)5-13-14(6)8(2,3)4/h5H,1-4H3
InChIKeyGFLJKZYOEKPNSJ-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.97
Rot. Bonds

About 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole

1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole (PubChem CID 146377403) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole
PubChem CID146377403
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)cnn1C(C)(C)C
InChIInChI=1S/C9H13F3N2/c1-6-7(9(10,11)12)5-13-14(6)8(2,3)4/h5H,1-4H3
InChIKeyGFLJKZYOEKPNSJ-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,1-difluoroethyl)-4,5-dimethylpyrazole
CID 176710911
2-(4-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile
CID 165385872
1-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)pyrazole
CID 146379292
4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157500
2-tert-butyl-4,5-dimethylpyridazin-3-one
CID 58336945
1,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 44822581
3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline
CID 105487112
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
CID 120605651
1-tert-butyl-4-fluoro-5-methoxypyrazole
CID 146376902
[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid
CID 141201173
1-tert-butyl-5-chloropyrazol-4-amine
CID 115014238
1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 102501411

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole (CID 146377403) is 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole is Cc1c(C(F)(F)F)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole?
The InChIKey is GFLJKZYOEKPNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-6-7(9(10,11)12)5-13-14(6)8(2,3)4/h5H,1-4H3.
What are the key properties of 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole?
1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146377403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).