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

C19H18ClF3N4O2S — CID 86580544

IUPAC2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile
SMILESCc1c(S(=O)(=O)N2CCC(=C(C#N)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H18ClF3N4O2S/c1-12-17(18(19(21,22)23)25-26(12)2)30(28,29)27-9-7-14(8-10-27)16(11-24)13-3-5-15(20)6-4-13/h3-6H,7-10H2,1-2H3
InChIKeyORLKIYKAPSAHTN-UHFFFAOYSA-N
MW458.89 g/mol
LogP4.16
Rot. Bonds3

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

2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile (PubChem CID 86580544) has the molecular formula C19H18ClF3N4O2S and a molecular weight of 458.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile
PubChem CID86580544
Molecular FormulaC19H18ClF3N4O2S
Molecular Weight458.89 g/mol
Exact Mass458.08
IUPAC Name2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile
SMILESCc1c(S(=O)(=O)N2CCC(=C(C#N)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H18ClF3N4O2S/c1-12-17(18(19(21,22)23)25-26(12)2)30(28,29)27-9-7-14(8-10-27)16(11-24)13-3-5-15(20)6-4-13/h3-6H,7-10H2,1-2H3
InChIKeyORLKIYKAPSAHTN-UHFFFAOYSA-N
XLogP4.16
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile (CID 86580544) is 2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile is Cc1c(S(=O)(=O)N2CCC(=C(C#N)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)nn1C.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile?
The InChIKey is ORLKIYKAPSAHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2S/c1-12-17(18(19(21,22)23)25-26(12)2)30(28,29)27-9-7-14(8-10-27)16(11-24)13-3-5-15(20)6-4-13/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile has a molecular weight of 458.89 g/mol, XLogP of 4.16, 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-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 86580544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).