1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole

C12H18F2N2O3S — CID 167799258

IUPAC1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole
SMILESO=S(=O)(CCOCC(F)F)Cc1ccn(C2CCC2)n1
InChIInChI=1S/C12H18F2N2O3S/c13-12(14)8-19-6-7-20(17,18)9-10-4-5-16(15-10)11-2-1-3-11/h4-5,11-12H,1-3,6-9H2
InChIKeyJQQWGFBAJOIZFU-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.80
Rot. Bonds8

About 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole

1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole (PubChem CID 167799258) has the molecular formula C12H18F2N2O3S and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole.

Molecular Properties

Compound Name1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole
PubChem CID167799258
Molecular FormulaC12H18F2N2O3S
Molecular Weight308.35 g/mol
Exact Mass308.10
IUPAC Name1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole
SMILESO=S(=O)(CCOCC(F)F)Cc1ccn(C2CCC2)n1
InChIInChI=1S/C12H18F2N2O3S/c13-12(14)8-19-6-7-20(17,18)9-10-4-5-16(15-10)11-2-1-3-11/h4-5,11-12H,1-3,6-9H2
InChIKeyJQQWGFBAJOIZFU-UHFFFAOYSA-N
XLogP1.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)methanesulfonyl chloride
CID 131606659
1-[[1-(Methylsulfonylmethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrazole
CID 132375770
3-[(3-Ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 138015249
3-[(3-Ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 138032883
3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole
CID 164633327
Methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate
CID 175029819
1-(2-Methylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 176348681
2-[2-[3-(Trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile
CID 53236245
1,1-Dioxo-4-[3-(trifluoromethyl)pyrazol-1-yl]thiolan-3-ol
CID 61631943
3-(Difluoromethyl)-1-(2-ethylsulfonylethyl)pyrazole
CID 66013952
3-[3-(Trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66014324
3-[3-(Difluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66014524

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole?
The IUPAC name of 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole (CID 167799258) is 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole.
What is the SMILES notation for 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole?
The canonical SMILES for 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole is O=S(=O)(CCOCC(F)F)Cc1ccn(C2CCC2)n1.
What is the InChIKey of 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole?
The InChIKey is JQQWGFBAJOIZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3S/c13-12(14)8-19-6-7-20(17,18)9-10-4-5-16(15-10)11-2-1-3-11/h4-5,11-12H,1-3,6-9H2.
What are the key properties of 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole?
1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole has a molecular weight of 308.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole is sourced from PubChem (CID 167799258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).