1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

C17H23F3N6O3S — CID 19527396

IUPAC1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)cc3C(F)(F)F)CC2)c(C)n1
InChIInChI=1S/C17H23F3N6O3S/c1-4-24-10-14(13(3)22-24)30(28,29)25-7-5-23(6-8-25)16(27)11-26-15(17(18,19)20)9-12(2)21-26/h9-10H,4-8,11H2,1-3H3
InChIKeyUMRYFCCSRRFLOO-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.27
Rot. Bonds5

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

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 19527396) has the molecular formula C17H23F3N6O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID19527396
Molecular FormulaC17H23F3N6O3S
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)cc3C(F)(F)F)CC2)c(C)n1
InChIInChI=1S/C17H23F3N6O3S/c1-4-24-10-14(13(3)22-24)30(28,29)25-7-5-23(6-8-25)16(27)11-26-15(17(18,19)20)9-12(2)21-26/h9-10H,4-8,11H2,1-3H3
InChIKeyUMRYFCCSRRFLOO-UHFFFAOYSA-N
XLogP1.27
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 19527396) is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)cc3C(F)(F)F)CC2)c(C)n1.
What is the InChIKey of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is UMRYFCCSRRFLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O3S/c1-4-24-10-14(13(3)22-24)30(28,29)25-7-5-23(6-8-25)16(27)11-26-15(17(18,19)20)9-12(2)21-26/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 448.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 19527396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).