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

C18H24F2N6O3S — CID 19528067

IUPAC2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C4CC4)cc3C(F)F)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(18(19)20)9-14(22-26)13-3-4-13/h9-10,13,18H,3-8,11H2,1-2H3
InChIKeyBCSOCCSXBOWWMU-UHFFFAOYSA-N
MW442.49 g/mol
LogP1.27
Rot. Bonds6

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

2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19528067) has the molecular formula C18H24F2N6O3S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19528067
Molecular FormulaC18H24F2N6O3S
Molecular Weight442.49 g/mol
Exact Mass442.16
IUPAC Name2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C4CC4)cc3C(F)F)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(18(19)20)9-14(22-26)13-3-4-13/h9-10,13,18H,3-8,11H2,1-2H3
InChIKeyBCSOCCSXBOWWMU-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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Related Compounds

1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}piperidine-3-carboxamide
CID 17024885
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]acetamide
CID 19452163
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19456411
1-[4-(1-Methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527393
1-[4-(1,5-Dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527395
1-[4-(1-Ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527396
2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527537
2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527539
2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527540
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527561
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527563
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527564

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19528067) is 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C4CC4)cc3C(F)F)CC2)cnn1C.
What is the InChIKey of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BCSOCCSXBOWWMU-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(18(19)20)9-14(22-26)13-3-4-13/h9-10,13,18H,3-8,11H2,1-2H3.
What are the key properties of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[3-cyclopropyl-5-(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-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19528067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).