3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane

C13H24F2N2O — CID 164861912

IUPAC3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane
SMILESCC.CCCOCc1cc(C(C)(F)F)nn1CC
InChIInChI=1S/C11H18F2N2O.C2H6/c1-4-6-16-8-9-7-10(11(3,12)13)14-15(9)5-2;1-2/h7H,4-6,8H2,1-3H3;1-2H3
InChIKeyQDFXUTBRUHCCGH-UHFFFAOYSA-N
MW262.34 g/mol
LogP3.97
Rot. Bonds6

About 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane

3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane (PubChem CID 164861912) has the molecular formula C13H24F2N2O and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane
PubChem CID164861912
Molecular FormulaC13H24F2N2O
Molecular Weight262.34 g/mol
Exact Mass262.19
IUPAC Name3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane
SMILESCC.CCCOCc1cc(C(C)(F)F)nn1CC
InChIInChI=1S/C11H18F2N2O.C2H6/c1-4-6-16-8-9-7-10(11(3,12)13)14-15(9)5-2;1-2/h7H,4-6,8H2,1-3H3;1-2H3
InChIKeyQDFXUTBRUHCCGH-UHFFFAOYSA-N
XLogP3.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(1-Cyclopentyl-5-methylpyrazol-3-yl)methoxy]ethyl]morpholine
CID 54673625
1-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)ethanol
CID 75175983
2-((1-Ethyl-3-(trifluoromethyl)-1h-pyrazol-5-yl)methoxy)ethan-1-amine
CID 25248679
4-methoxy-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine
CID 57973785
4-Methoxy-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine
CID 57973803
3-Cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole
CID 58044357
1-[(3-cyclopropyl-1-methylpyrazol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine
CID 68641258
1-[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanol
CID 70851924
(4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
CID 70899564
(4R,5R)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
CID 70899565
(5R)-3-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
CID 70931483
2-[5-(Methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 71186688

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane?
The IUPAC name of 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane (CID 164861912) is 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane is CC.CCCOCc1cc(C(C)(F)F)nn1CC.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane?
The InChIKey is QDFXUTBRUHCCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O.C2H6/c1-4-6-16-8-9-7-10(11(3,12)13)14-15(9)5-2;1-2/h7H,4-6,8H2,1-3H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane?
3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane has a molecular weight of 262.34 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane is sourced from PubChem (CID 164861912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).