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

C14H18F2N6O3S — CID 17025398

IUPAC[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)nn1C(F)F
InChIInChI=1S/C14H18F2N6O3S/c1-10-7-12(18-22(10)14(15)16)13(23)20-3-5-21(6-4-20)26(24,25)11-8-17-19(2)9-11/h7-9,14H,3-6H2,1-2H3
InChIKeyODJZKDNJOIZMKJ-UHFFFAOYSA-N
MW388.40 g/mol
LogP0.47
Rot. Bonds4

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

[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 17025398) has the molecular formula C14H18F2N6O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID17025398
Molecular FormulaC14H18F2N6O3S
Molecular Weight388.40 g/mol
Exact Mass388.11
IUPAC Name[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)nn1C(F)F
InChIInChI=1S/C14H18F2N6O3S/c1-10-7-12(18-22(10)14(15)16)13(23)20-3-5-21(6-4-20)26(24,25)11-8-17-19(2)9-11/h7-9,14H,3-6H2,1-2H3
InChIKeyODJZKDNJOIZMKJ-UHFFFAOYSA-N
XLogP0.47
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 17025398) is [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)nn1C(F)F.
What is the InChIKey of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ODJZKDNJOIZMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6O3S/c1-10-7-12(18-22(10)14(15)16)13(23)20-3-5-21(6-4-20)26(24,25)11-8-17-19(2)9-11/h7-9,14H,3-6H2,1-2H3.
What are the key properties of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 388.40 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 17025398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).