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

C19H26F2N6O3S — CID 19528068

IUPAC2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C4CC4)cc3C(F)F)CC2)c(C)n1
InChIInChI=1S/C19H26F2N6O3S/c1-3-25-11-17(13(2)22-25)31(29,30)26-8-6-24(7-9-26)18(28)12-27-16(19(20)21)10-15(23-27)14-4-5-14/h10-11,14,19H,3-9,12H2,1-2H3
InChIKeyVMJCDWHZRGQBOE-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.76
Rot. Bonds7

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

2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19528068) has the molecular formula C19H26F2N6O3S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19528068
Molecular FormulaC19H26F2N6O3S
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C4CC4)cc3C(F)F)CC2)c(C)n1
InChIInChI=1S/C19H26F2N6O3S/c1-3-25-11-17(13(2)22-25)31(29,30)26-8-6-24(7-9-26)18(28)12-27-16(19(20)21)10-15(23-27)14-4-5-14/h10-11,14,19H,3-9,12H2,1-2H3
InChIKeyVMJCDWHZRGQBOE-UHFFFAOYSA-N
XLogP1.76
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560308
ethyl 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetate
CID 7017150
cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 138386749
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560260
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19528055
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one
CID 19560144
3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19560216
(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19478928
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528047
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279392
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536719

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19528068) is 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C4CC4)cc3C(F)F)CC2)c(C)n1.
What is the InChIKey of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VMJCDWHZRGQBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N6O3S/c1-3-25-11-17(13(2)22-25)31(29,30)26-8-6-24(7-9-26)18(28)12-27-16(19(20)21)10-15(23-27)14-4-5-14/h10-11,14,19H,3-9,12H2,1-2H3.
What are the key properties of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 456.52 g/mol, XLogP of 1.76, 7 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-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19528068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).