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

C20H23ClN4O2S — CID 86580543

IUPAC2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
SMILESCCc1n[nH]c(CC)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN4O2S/c1-3-18-20(19(4-2)24-23-18)28(26,27)25-11-9-15(10-12-25)17(13-22)14-5-7-16(21)8-6-14/h5-8H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyHIPWXCNVKOZTAR-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.95
Rot. Bonds5

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

2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile (PubChem CID 86580543) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
PubChem CID86580543
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
SMILESCCc1n[nH]c(CC)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN4O2S/c1-3-18-20(19(4-2)24-23-18)28(26,27)25-11-9-15(10-12-25)17(13-22)14-5-7-16(21)8-6-14/h5-8H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyHIPWXCNVKOZTAR-UHFFFAOYSA-N
XLogP3.95
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.95
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-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile (CID 86580543) is 2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile is CCc1n[nH]c(CC)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The InChIKey is HIPWXCNVKOZTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-3-18-20(19(4-2)24-23-18)28(26,27)25-11-9-15(10-12-25)17(13-22)14-5-7-16(21)8-6-14/h5-8H,3-4,9-12H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-[(3,5-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile has a molecular weight of 418.95 g/mol, XLogP of 3.95, 5 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-diethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 86580543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).