1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole

C11H17F3N2 — CID 14175134

IUPAC1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole
SMILESCC(C)c1nn(C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H17F3N2/c1-7(2)9-8(11(12,13)14)6-16(15-9)10(3,4)5/h6-7H,1-5H3
InChIKeyPBIWMYSWXUDZRV-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.78
Rot. Bonds1

About 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole

1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole (PubChem CID 14175134) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole
PubChem CID14175134
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Name1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole
SMILESCC(C)c1nn(C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H17F3N2/c1-7(2)9-8(11(12,13)14)6-16(15-9)10(3,4)5/h6-7H,1-5H3
InChIKeyPBIWMYSWXUDZRV-UHFFFAOYSA-N
XLogP3.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1H-Pyrazole, 5-cyclopropyl-4-ethynyl-1-methyl-
CID 66509540
3-Cyclopropyl-4-ethynyl-1-methyl-1H-pyrazole
CID 66509541
4-iodo-1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 75355957
3-ethyl-1-methyl-1H-pyrazole-4-carbonitrile
CID 82651107
[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
CID 39869194
2-(1,4-dimethyl-1H-pyrazol-3-yl)ethan-1-amine
CID 82594064
3-ethyl-4-ethynyl-1-methyl-1H-pyrazole
CID 104276778
1-tert-butyl-3-cyclopropyl-4-iodo-1H-pyrazole
CID 155970590
1-Tert-butyl-3-ethyl-4-(trifluoromethyl)pyrazole
CID 14175133
1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbonitrile
CID 15112573
1-t-Butyl-3-propylpyrazole
CID 66016130
1,2-Dimethyl-3-propan-2-ylpyrazol-1-ium
CID 137547166

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole (CID 14175134) is 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole is CC(C)c1nn(C(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole?
The InChIKey is PBIWMYSWXUDZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-7(2)9-8(11(12,13)14)6-16(15-9)10(3,4)5/h6-7H,1-5H3.
What are the key properties of 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole?
1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole has a molecular weight of 234.26 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 14175134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).