1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C17H20F2N4O3S — CID 87040560

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C17H20F2N4O3S/c1-13-11-20-22(12-13)5-4-17(24)21-6-8-23(9-7-21)27(25,26)14-2-3-15(18)16(19)10-14/h2-3,10-12H,4-9H2,1H3
InChIKeyHWIIQOKRYJYACM-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.39
Rot. Bonds5

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 87040560) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID87040560
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C17H20F2N4O3S/c1-13-11-20-22(12-13)5-4-17(24)21-6-8-23(9-7-21)27(25,26)14-2-3-15(18)16(19)10-14/h2-3,10-12H,4-9H2,1H3
InChIKeyHWIIQOKRYJYACM-UHFFFAOYSA-N
XLogP1.39
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 46489797
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 32648784
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 26204343
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 167761680
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28705564

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 87040560) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is HWIIQOKRYJYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-13-11-20-22(12-13)5-4-17(24)21-6-8-23(9-7-21)27(25,26)14-2-3-15(18)16(19)10-14/h2-3,10-12H,4-9H2,1H3.
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 398.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 87040560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).