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

C19H25F3N6O3S — CID 19527660

IUPAC2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-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)F)cc3C3CC3)CC2)c(C)n1
InChIInChI=1S/C19H25F3N6O3S/c1-3-26-11-16(13(2)23-26)32(30,31)27-8-6-25(7-9-27)18(29)12-28-15(14-4-5-14)10-17(24-28)19(20,21)22/h10-11,14H,3-9,12H2,1-2H3
InChIKeyCIRNYYCRZGIZRW-UHFFFAOYSA-N
MW474.51 g/mol
LogP1.84
Rot. Bonds6

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

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527660) has the molecular formula C19H25F3N6O3S and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527660
Molecular FormulaC19H25F3N6O3S
Molecular Weight474.51 g/mol
Exact Mass474.17
IUPAC Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-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)F)cc3C3CC3)CC2)c(C)n1
InChIInChI=1S/C19H25F3N6O3S/c1-3-26-11-16(13(2)23-26)32(30,31)27-8-6-25(7-9-27)18(29)12-28-15(14-4-5-14)10-17(24-28)19(20,21)22/h10-11,14H,3-9,12H2,1-2H3
InChIKeyCIRNYYCRZGIZRW-UHFFFAOYSA-N
XLogP1.84
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527660) is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-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)F)cc3C3CC3)CC2)c(C)n1.
What is the InChIKey of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is CIRNYYCRZGIZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O3S/c1-3-26-11-16(13(2)23-26)32(30,31)27-8-6-25(7-9-27)18(29)12-28-15(14-4-5-14)10-17(24-28)19(20,21)22/h10-11,14H,3-9,12H2,1-2H3.
What are the key properties of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 474.51 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).