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

C18H23F3N6O3S — CID 19527659

IUPAC2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C3CC3)CC2)cnn1C
InChIInChI=1S/C18H23F3N6O3S/c1-12-15(10-22-24(12)2)31(29,30)26-7-5-25(6-8-26)17(28)11-27-14(13-3-4-13)9-16(23-27)18(19,20)21/h9-10,13H,3-8,11H2,1-2H3
InChIKeyMOTXRBDXZDNAGV-UHFFFAOYSA-N
MW460.48 g/mol
LogP1.35
Rot. Bonds5

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

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527659) has the molecular formula C18H23F3N6O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527659
Molecular FormulaC18H23F3N6O3S
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C3CC3)CC2)cnn1C
InChIInChI=1S/C18H23F3N6O3S/c1-12-15(10-22-24(12)2)31(29,30)26-7-5-25(6-8-26)17(28)11-27-14(13-3-4-13)9-16(23-27)18(19,20)21/h9-10,13H,3-8,11H2,1-2H3
InChIKeyMOTXRBDXZDNAGV-UHFFFAOYSA-N
XLogP1.35
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.35
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-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527659) is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C3CC3)CC2)cnn1C.
What is the InChIKey of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is MOTXRBDXZDNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O3S/c1-12-15(10-22-24(12)2)31(29,30)26-7-5-25(6-8-26)17(28)11-27-14(13-3-4-13)9-16(23-27)18(19,20)21/h9-10,13H,3-8,11H2,1-2H3.
What are the key properties of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 460.48 g/mol, XLogP of 1.35, 5 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-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).