[1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone

C12H18F2N4OS — CID 118769614

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone
SMILESCSCCN1CCN(C(=O)c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C12H18F2N4OS/c1-20-9-8-16-4-6-17(7-5-16)11(19)10-2-3-18(15-10)12(13)14/h2-3,12H,4-9H2,1H3
InChIKeyKOGDJGQZHRKUSV-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.40
Rot. Bonds5

About [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone (PubChem CID 118769614) has the molecular formula C12H18F2N4OS and a molecular weight of 304.37 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone
PubChem CID118769614
Molecular FormulaC12H18F2N4OS
Molecular Weight304.37 g/mol
Exact Mass304.12
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone
SMILESCSCCN1CCN(C(=O)c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C12H18F2N4OS/c1-20-9-8-16-4-6-17(7-5-16)11(19)10-2-3-18(15-10)12(13)14/h2-3,12H,4-9H2,1H3
InChIKeyKOGDJGQZHRKUSV-UHFFFAOYSA-N
XLogP1.40
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone (CID 118769614) is [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone is CSCCN1CCN(C(=O)c2ccn(C(F)F)n2)CC1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone?
The InChIKey is KOGDJGQZHRKUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4OS/c1-20-9-8-16-4-6-17(7-5-16)11(19)10-2-3-18(15-10)12(13)14/h2-3,12H,4-9H2,1H3.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone has a molecular weight of 304.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118769614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).