1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one

C11H16F2N2O2 — CID 103147232

IUPAC1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one
SMILESCn1nccc1CCC(=O)CCOCC(F)F
InChIInChI=1S/C11H16F2N2O2/c1-15-9(4-6-14-15)2-3-10(16)5-7-17-8-11(12)13/h4,6,11H,2-3,5,7-8H2,1H3
InChIKeyYAKWKMHOIKBOQU-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.59
Rot. Bonds8

About 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one

1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one (PubChem CID 103147232) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one
PubChem CID103147232
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one
SMILESCn1nccc1CCC(=O)CCOCC(F)F
InChIInChI=1S/C11H16F2N2O2/c1-15-9(4-6-14-15)2-3-10(16)5-7-17-8-11(12)13/h4,6,11H,2-3,5,7-8H2,1H3
InChIKeyYAKWKMHOIKBOQU-UHFFFAOYSA-N
XLogP1.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethoxy)-N-ethyl-5-(2-methylpyrazol-3-yl)pentan-3-amine
CID 103149610
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147319
1-(4-methylphenyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007359
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188
1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
CID 103024265
1-(2,2-difluoroethoxy)-5-thiophen-3-ylpentan-3-one
CID 103147032
1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103024384
(2R)-2-[2-(2-methylpyrazol-3-yl)ethoxy]propanoic acid
CID 102999451
1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147080
1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103558995
1-cyclohexyl-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103024333

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one?
The IUPAC name of 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one (CID 103147232) is 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one?
The canonical SMILES for 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one is Cn1nccc1CCC(=O)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one?
The InChIKey is YAKWKMHOIKBOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-15-9(4-6-14-15)2-3-10(16)5-7-17-8-11(12)13/h4,6,11H,2-3,5,7-8H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one?
1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one has a molecular weight of 246.26 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one is sourced from PubChem (CID 103147232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).