1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

C10H13F3N2O — CID 116861977

IUPAC1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CCOCC1
InChIInChI=1S/C10H13F3N2O/c1-15-8(7-2-4-16-5-3-7)6-9(14-15)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyGAITXAFBWMANLK-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.33
Rot. Bonds1

About 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 116861977) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
PubChem CID116861977
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CCOCC1
InChIInChI=1S/C10H13F3N2O/c1-15-8(7-2-4-16-5-3-7)6-9(14-15)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyGAITXAFBWMANLK-UHFFFAOYSA-N
XLogP2.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (CID 116861977) is 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1C1CCOCC1.
What is the InChIKey of 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is GAITXAFBWMANLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-15-8(7-2-4-16-5-3-7)6-9(14-15)10(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 234.22 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 116861977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).