4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C8H11F3N2 — CID 2779429

IUPAC4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCc1cn(C(C)C)nc1C(F)(F)F
InChIInChI=1S/C8H11F3N2/c1-5(2)13-4-6(3)7(12-13)8(9,10)11/h4-5H,1-3H3
InChIKeyOXTAAXVCDQASCZ-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.79
Rot. Bonds1

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

4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 2779429) has the molecular formula C8H11F3N2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID2779429
Molecular FormulaC8H11F3N2
Molecular Weight192.18 g/mol
Exact Mass192.09
IUPAC Name4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCc1cn(C(C)C)nc1C(F)(F)F
InChIInChI=1S/C8H11F3N2/c1-5(2)13-4-6(3)7(12-13)8(9,10)11/h4-5H,1-3H3
InChIKeyOXTAAXVCDQASCZ-UHFFFAOYSA-N
XLogP2.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 2779429) is 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole is Cc1cn(C(C)C)nc1C(F)(F)F.
What is the InChIKey of 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is OXTAAXVCDQASCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2/c1-5(2)13-4-6(3)7(12-13)8(9,10)11/h4-5H,1-3H3.
What are the key properties of 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 192.18 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 2779429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).