3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole

C13H20F2N2O — CID 71143397

IUPAC3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
SMILESCCc1c(C(C)(F)F)nn(C2CCCCO2)c1C
InChIInChI=1S/C13H20F2N2O/c1-4-10-9(2)17(11-7-5-6-8-18-11)16-12(10)13(3,14)15/h11H,4-8H2,1-3H3
InChIKeyNNTDMZONXXKEBB-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.56
Rot. Bonds3

About 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole

3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole (PubChem CID 71143397) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
PubChem CID71143397
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
SMILESCCc1c(C(C)(F)F)nn(C2CCCCO2)c1C
InChIInChI=1S/C13H20F2N2O/c1-4-10-9(2)17(11-7-5-6-8-18-11)16-12(10)13(3,14)15/h11H,4-8H2,1-3H3
InChIKeyNNTDMZONXXKEBB-UHFFFAOYSA-N
XLogP3.56
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole?
The IUPAC name of 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole (CID 71143397) is 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole is CCc1c(C(C)(F)F)nn(C2CCCCO2)c1C.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole?
The InChIKey is NNTDMZONXXKEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-4-10-9(2)17(11-7-5-6-8-18-11)16-12(10)13(3,14)15/h11H,4-8H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole?
3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole has a molecular weight of 258.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 71143397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).