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

C15H20F2N6O3S — CID 19527537

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C15H20F2N6O3S/c1-11-7-13(15(16)17)19-23(11)10-14(24)21-3-5-22(6-4-21)27(25,26)12-8-18-20(2)9-12/h7-9,15H,3-6,10H2,1-2H3
InChIKeyGPMZCXCBXBJPQO-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.40
Rot. Bonds5

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

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527537) has the molecular formula C15H20F2N6O3S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527537
Molecular FormulaC15H20F2N6O3S
Molecular Weight402.43 g/mol
Exact Mass402.13
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C15H20F2N6O3S/c1-11-7-13(15(16)17)19-23(11)10-14(24)21-3-5-22(6-4-21)27(25,26)12-8-18-20(2)9-12/h7-9,15H,3-6,10H2,1-2H3
InChIKeyGPMZCXCBXBJPQO-UHFFFAOYSA-N
XLogP0.40
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527537) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1cc(C(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is GPMZCXCBXBJPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O3S/c1-11-7-13(15(16)17)19-23(11)10-14(24)21-3-5-22(6-4-21)27(25,26)12-8-18-20(2)9-12/h7-9,15H,3-6,10H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 402.43 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).