(8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole

C18H19ClN2O2S — CID 87085383

IUPAC(8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole
SMILESCS(=O)(=O)/C=C/c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O2S/c1-24(22,23)11-10-17-16-5-3-2-4-14(18(16)21-20-17)12-13-6-8-15(19)9-7-13/h6-12H,2-5H2,1H3,(H,20,21)/b11-10+,14-12+
InChIKeyFGRPCYSIMFVTOY-CYZWUHAYSA-N
MW362.88 g/mol
LogP4.35
Rot. Bonds3

About (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole

(8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole (PubChem CID 87085383) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name(8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole
PubChem CID87085383
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name(8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole
SMILESCS(=O)(=O)/C=C/c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O2S/c1-24(22,23)11-10-17-16-5-3-2-4-14(18(16)21-20-17)12-13-6-8-15(19)9-7-13/h6-12H,2-5H2,1H3,(H,20,21)/b11-10+,14-12+
InChIKeyFGRPCYSIMFVTOY-CYZWUHAYSA-N
XLogP4.35
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole?
The IUPAC name of (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole (CID 87085383) is (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole.
What is the SMILES notation for (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole?
The canonical SMILES for (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole is CS(=O)(=O)/C=C/c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1.
What is the InChIKey of (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole?
The InChIKey is FGRPCYSIMFVTOY-CYZWUHAYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-24(22,23)11-10-17-16-5-3-2-4-14(18(16)21-20-17)12-13-6-8-15(19)9-7-13/h6-12H,2-5H2,1H3,(H,20,21)/b11-10+,14-12+.
What are the key properties of (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole?
(8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole has a molecular weight of 362.88 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole is sourced from PubChem (CID 87085383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).