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

C16H17F3N4O3S — CID 19614417

IUPAC[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cnn1C(F)F
InChIInChI=1S/C16H17F3N4O3S/c1-11-14(10-20-23(11)16(18)19)27(25,26)22-8-6-21(7-9-22)15(24)12-2-4-13(17)5-3-12/h2-5,10,16H,6-9H2,1H3
InChIKeyKRCQKVSPIKKXQK-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.87
Rot. Bonds4

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

[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 19614417) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID19614417
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cnn1C(F)F
InChIInChI=1S/C16H17F3N4O3S/c1-11-14(10-20-23(11)16(18)19)27(25,26)22-8-6-21(7-9-22)15(24)12-2-4-13(17)5-3-12/h2-5,10,16H,6-9H2,1H3
InChIKeyKRCQKVSPIKKXQK-UHFFFAOYSA-N
XLogP1.87
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
1-(4-Fluorophenyl)-2-[4-(1-methyl-5-trifluoromethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 46901908
[4-(Azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone
CID 7216890
4-{[1-(3-fluorobenzoyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}morpholine
CID 16029645
N-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
CID 16191911
(1,3-Diphenylpyrazol-5-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 16550725
[4-(2,6-Difluorophenyl)sulfonylpiperazin-1-yl]-(1,3-diphenylpyrazol-5-yl)methanone
CID 24981098
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
CID 25163291
(3,5-Dimethylpyrazol-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 978267
[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6469168
4-{[1-(2-fluorobenzoyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}morpholine
CID 16029641
1-{[1-(2-fluorobenzoyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}azepane
CID 16029643

Frequently Asked Questions

What is the IUPAC name of [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone (CID 19614417) is [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone is Cc1c(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cnn1C(F)F.
What is the InChIKey of [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is KRCQKVSPIKKXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-11-14(10-20-23(11)16(18)19)27(25,26)22-8-6-21(7-9-22)15(24)12-2-4-13(17)5-3-12/h2-5,10,16H,6-9H2,1H3.
What are the key properties of [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone?
[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 402.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 19614417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).