1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

C11H15F3N2O3S — CID 63753510

IUPAC1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CCCS(C)(=O)=O)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c1-7-9(10(17)11(12,13)14)8(2)16(15-7)5-4-6-20(3,18)19/h4-6H2,1-3H3
InChIKeyRYISKCSFFVDPNJ-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.68
Rot. Bonds5

About 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 63753510) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID63753510
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CCCS(C)(=O)=O)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c1-7-9(10(17)11(12,13)14)8(2)16(15-7)5-4-6-20(3,18)19/h4-6H2,1-3H3
InChIKeyRYISKCSFFVDPNJ-UHFFFAOYSA-N
XLogP1.68
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 63753510) is 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(CCCS(C)(=O)=O)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is RYISKCSFFVDPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-7-9(10(17)11(12,13)14)8(2)16(15-7)5-4-6-20(3,18)19/h4-6H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 312.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 63753510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).