2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile

C18H19ClN4O2S — CID 86343436

IUPAC2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19ClN4O2S/c1-12-18(13(2)22-21-12)26(24,25)23-9-7-15(8-10-23)17(11-20)14-3-5-16(19)6-4-14/h3-6H,7-10H2,1-2H3,(H,21,22)
InChIKeyFKOOTUPWQZIUKE-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.44
Rot. Bonds3

About 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile

2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile (PubChem CID 86343436) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
PubChem CID86343436
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19ClN4O2S/c1-12-18(13(2)22-21-12)26(24,25)23-9-7-15(8-10-23)17(11-20)14-3-5-16(19)6-4-14/h3-6H,7-10H2,1-2H3,(H,21,22)
InChIKeyFKOOTUPWQZIUKE-UHFFFAOYSA-N
XLogP3.44
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile (CID 86343436) is 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The InChIKey is FKOOTUPWQZIUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-12-18(13(2)22-21-12)26(24,25)23-9-7-15(8-10-23)17(11-20)14-3-5-16(19)6-4-14/h3-6H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile has a molecular weight of 390.90 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 86343436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).