3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile

C17H20N4O2S — CID 75439243

IUPAC3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CN2CCS(=O)(=O)CC2)c(-c2ccccc2)n1
InChIInChI=1S/C17H20N4O2S/c18-7-4-8-21-14-16(13-20-9-11-24(22,23)12-10-20)17(19-21)15-5-2-1-3-6-15/h1-3,5-6,14H,4,8-13H2
InChIKeyJIWRGCHVGLWSGS-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.69
Rot. Bonds5

About 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 75439243) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID75439243
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CN2CCS(=O)(=O)CC2)c(-c2ccccc2)n1
InChIInChI=1S/C17H20N4O2S/c18-7-4-8-21-14-16(13-20-9-11-24(22,23)12-10-20)17(19-21)15-5-2-1-3-6-15/h1-3,5-6,14H,4,8-13H2
InChIKeyJIWRGCHVGLWSGS-UHFFFAOYSA-N
XLogP1.69
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-allyl-N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}tetrahydrothiophen-3-amine 1,1-dioxide
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CID 3696359
3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
CID 6053778
(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
CID 12532312
4-[1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-1-(2-phenylethyl)-1,2,3,6-tetrahydropyridine
CID 56721918
N-[1-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 72138621
1-[3-(1-benzylsulfonylpiperidin-2-yl)-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine
CID 110259804
3-[4-[2-(Benzenesulfonyl)ethyl]-1-phenylpyrazol-3-yl]pyridine
CID 178322637
1-Allyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1H-pyrazole
CID 44307569
2-[[1-(2-Cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile
CID 2309213
(Z)-2-cyano-3-(1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl)prop-2-enethioamide
CID 2423877
(E)-3-(((1,3-diphenyl-1H-pyrazol-4-yl)methylene)amino)tetrahydrothiophene 1,1-dioxide
CID 3322679

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 75439243) is 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile is N#CCCn1cc(CN2CCS(=O)(=O)CC2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is JIWRGCHVGLWSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c18-7-4-8-21-14-16(13-20-9-11-24(22,23)12-10-20)17(19-21)15-5-2-1-3-6-15/h1-3,5-6,14H,4,8-13H2.
What are the key properties of 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 344.44 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 75439243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).