1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole

C9H13F3N2 — CID 59026320

IUPAC1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2/c1-8(2,3)6-14-5-4-7(13-14)9(10,11)12/h4-5H,6H2,1-3H3
InChIKeyWCVJDKWJXRWAEI-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.95
Rot. Bonds1

About 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole

1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole (PubChem CID 59026320) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole
PubChem CID59026320
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2/c1-8(2,3)6-14-5-4-7(13-14)9(10,11)12/h4-5H,6H2,1-3H3
InChIKeyWCVJDKWJXRWAEI-UHFFFAOYSA-N
XLogP2.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1H-Pyrazole, 1,3-dimethyl-
CID 79096
1,5-Dimethylpyrazole
CID 136502
N-Hydroxymethyl-3-methylpyrazole
CID 127159
1-(2-Chloroethyl)-3-methyl-1H-pyrazole
CID 13764853
1-Methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420922
1-Methyl-1H-pyrazole-3-carbonitrile
CID 12747510
3-Ethenyl-1,2-dimethylpyrazol-1-ium
CID 170067118
3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-amine
CID 19616726
3-ethynyl-1-methyl-1H-pyrazole
CID 12298391
1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine
CID 672402
3-Ethynyl-1,2-dimethylpyrazol-1-ium
CID 123662699
1-Ethenyl-5-methyl-1h-pyrazole
CID 186634

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole (CID 59026320) is 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole is CC(C)(C)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is WCVJDKWJXRWAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-8(2,3)6-14-5-4-7(13-14)9(10,11)12/h4-5H,6H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole?
1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59026320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).