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

C18H24F2N6O3S — CID 19527611

IUPAC2-[5-cyclopropyl-3-(difluoromethyl)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)cc3C3CC3)CC2)cnn1C
InChIInChI=1S/C18H24F2N6O3S/c1-12-16(10-21-23(12)2)30(28,29)25-7-5-24(6-8-25)17(27)11-26-15(13-3-4-13)9-14(22-26)18(19)20/h9-10,13,18H,3-8,11H2,1-2H3
InChIKeyYOORNHHGCVPNGD-UHFFFAOYSA-N
MW442.49 g/mol
LogP1.27
Rot. Bonds6

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

2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527611) has the molecular formula C18H24F2N6O3S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527611
Molecular FormulaC18H24F2N6O3S
Molecular Weight442.49 g/mol
Exact Mass442.16
IUPAC Name2-[5-cyclopropyl-3-(difluoromethyl)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)cc3C3CC3)CC2)cnn1C
InChIInChI=1S/C18H24F2N6O3S/c1-12-16(10-21-23(12)2)30(28,29)25-7-5-24(6-8-25)17(27)11-26-15(13-3-4-13)9-14(22-26)18(19)20/h9-10,13,18H,3-8,11H2,1-2H3
InChIKeyYOORNHHGCVPNGD-UHFFFAOYSA-N
XLogP1.27
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.27
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-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527611) is 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-cyclopropyl-3-(difluoromethyl)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)cc3C3CC3)CC2)cnn1C.
What is the InChIKey of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is YOORNHHGCVPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6O3S/c1-12-16(10-21-23(12)2)30(28,29)25-7-5-24(6-8-25)17(27)11-26-15(13-3-4-13)9-14(22-26)18(19)20/h9-10,13,18H,3-8,11H2,1-2H3.
What are the key properties of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 442.49 g/mol, XLogP of 1.27, 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-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).