2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

C17H24F2N6O3S — CID 19527540

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)F)cc3C)CC2)c(C)n1
InChIInChI=1S/C17H24F2N6O3S/c1-4-23-10-15(13(3)20-23)29(27,28)24-7-5-22(6-8-24)16(26)11-25-12(2)9-14(21-25)17(18)19/h9-10,17H,4-8,11H2,1-3H3
InChIKeyXQGPJAYJPMVZSO-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.19
Rot. Bonds6

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527540) has the molecular formula C17H24F2N6O3S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527540
Molecular FormulaC17H24F2N6O3S
Molecular Weight430.48 g/mol
Exact Mass430.16
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)F)cc3C)CC2)c(C)n1
InChIInChI=1S/C17H24F2N6O3S/c1-4-23-10-15(13(3)20-23)29(27,28)24-7-5-22(6-8-24)16(26)11-25-12(2)9-14(21-25)17(18)19/h9-10,17H,4-8,11H2,1-3H3
InChIKeyXQGPJAYJPMVZSO-UHFFFAOYSA-N
XLogP1.19
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527540) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)F)cc3C)CC2)c(C)n1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is XQGPJAYJPMVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N6O3S/c1-4-23-10-15(13(3)20-23)29(27,28)24-7-5-22(6-8-24)16(26)11-25-12(2)9-14(21-25)17(18)19/h9-10,17H,4-8,11H2,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 430.48 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).