1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine

C16H18F4N4O2S — CID 19614858

IUPAC1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C16H18F4N4O2S/c1-11-14(10-24(21-11)16(19)20)27(25,26)23-7-5-22(6-8-23)9-12-3-2-4-13(17)15(12)18/h2-4,10,16H,5-9H2,1H3
InChIKeyPQTYXGVHBMAWKJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.37
Rot. Bonds5

About 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine

1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine (PubChem CID 19614858) has the molecular formula C16H18F4N4O2S and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
PubChem CID19614858
Molecular FormulaC16H18F4N4O2S
Molecular Weight406.41 g/mol
Exact Mass406.11
IUPAC Name1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C16H18F4N4O2S/c1-11-14(10-24(21-11)16(19)20)27(25,26)23-7-5-22(6-8-23)9-12-3-2-4-13(17)15(12)18/h2-4,10,16H,5-9H2,1H3
InChIKeyPQTYXGVHBMAWKJ-UHFFFAOYSA-N
XLogP2.37
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1510182
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-pyrazol-1-ylphenyl)sulfonylpiperazine
CID 24906240
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 44454870
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454938
(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454942
US9156811, Ddd88191
CID 58561258
1-(2-chloro-4-fluorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6465363
1,3-dimethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6469875
1,3-dimethyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1508669

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine?
The IUPAC name of 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine (CID 19614858) is 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine is Cc1nn(C(F)F)cc1S(=O)(=O)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine?
The InChIKey is PQTYXGVHBMAWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4O2S/c1-11-14(10-24(21-11)16(19)20)27(25,26)23-7-5-22(6-8-23)9-12-3-2-4-13(17)15(12)18/h2-4,10,16H,5-9H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine?
1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine has a molecular weight of 406.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine is sourced from PubChem (CID 19614858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).