3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole

C13H17F3N2O — CID 175828649

IUPAC3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cn(CC2CCCOC2)nc1C1CC1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)11-7-18(17-12(11)10-3-4-10)6-9-2-1-5-19-8-9/h7,9-10H,1-6,8H2
InChIKeyMHMQTAJLPLTHFB-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.21
Rot. Bonds3

About 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole

3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 175828649) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole
PubChem CID175828649
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cn(CC2CCCOC2)nc1C1CC1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)11-7-18(17-12(11)10-3-4-10)6-9-2-1-5-19-8-9/h7,9-10H,1-6,8H2
InChIKeyMHMQTAJLPLTHFB-UHFFFAOYSA-N
XLogP3.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole (CID 175828649) is 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole is FC(F)(F)c1cn(CC2CCCOC2)nc1C1CC1.
What is the InChIKey of 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is MHMQTAJLPLTHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)11-7-18(17-12(11)10-3-4-10)6-9-2-1-5-19-8-9/h7,9-10H,1-6,8H2.
What are the key properties of 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole?
3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 274.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(oxan-3-ylmethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 175828649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).