2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile

C19H21ClN4O2S — CID 86580707

IUPAC2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN4O2S/c1-13-19(14(2)23(3)22-13)27(25,26)24-10-8-16(9-11-24)18(12-21)15-4-6-17(20)7-5-15/h4-7H,8-11H2,1-3H3
InChIKeyYZLYZJPLSNEUDJ-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile

2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile (PubChem CID 86580707) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile
PubChem CID86580707
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN4O2S/c1-13-19(14(2)23(3)22-13)27(25,26)24-10-8-16(9-11-24)18(12-21)15-4-6-17(20)7-5-15/h4-7H,8-11H2,1-3H3
InChIKeyYZLYZJPLSNEUDJ-UHFFFAOYSA-N
XLogP3.45
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

{4-(4-chlorobenzyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methanol
CID 16187705
US9156811, Ddd88644
CID 58561380
N-[2-(4-chlorophenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 5123202
N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 5309444
2-(4-Chlorophenyl)-2-(1-((3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidin-4-yl)acetonitrile
CID 72547674
4-(4-Chlorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550442
4-[(4-Chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 72550446
4-(4-Chloro-3-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550886
4-(4-Chloro-2-fluorobenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551106
4-(4-Chloro-2-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551107
2-(4-Chlorophenyl)-2-(1-((3,5-dimethyl-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86343436
2-(4-Chloro-2-fluorophenyl)-2-(1-((3,5-dimethyl-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580542

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile (CID 86580707) is 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile?
The InChIKey is YZLYZJPLSNEUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-13-19(14(2)23(3)22-13)27(25,26)24-10-8-16(9-11-24)18(12-21)15-4-6-17(20)7-5-15/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile has a molecular weight of 404.92 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 86580707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).