(Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one

C30H24Cl2F2N2OS — CID 132984292

IUPAC(Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(SC(F)F)cc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C30H24Cl2F2N2OS/c31-23-11-4-20(5-12-23)18-22-2-1-3-26-28(22)35-36(29(26)21-9-13-24(32)14-10-21)27(37)17-8-19-6-15-25(16-7-19)38-30(33)34/h4-18,26,29-30H,1-3H2/b17-8-,22-18-
InChIKeyRQANWDWLKGDLQH-DCYLVDHASA-N
MW569.50 g/mol
LogP9.14
Rot. Bonds6

About (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one

(Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one (PubChem CID 132984292) has the molecular formula C30H24Cl2F2N2OS and a molecular weight of 569.50 g/mol. Its IUPAC name is (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one
PubChem CID132984292
Molecular FormulaC30H24Cl2F2N2OS
Molecular Weight569.50 g/mol
Exact Mass568.10
IUPAC Name(Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(SC(F)F)cc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C30H24Cl2F2N2OS/c31-23-11-4-20(5-12-23)18-22-2-1-3-26-28(22)35-36(29(26)21-9-13-24(32)14-10-21)27(37)17-8-19-6-15-25(16-7-19)38-30(33)34/h4-18,26,29-30H,1-3H2/b17-8-,22-18-
InChIKeyRQANWDWLKGDLQH-DCYLVDHASA-N
XLogP9.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one (CID 132984292) is (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one is O=C(/C=C\c1ccc(SC(F)F)cc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one?
The InChIKey is RQANWDWLKGDLQH-DCYLVDHASA-N. The full InChI is InChI=1S/C30H24Cl2F2N2OS/c31-23-11-4-20(5-12-23)18-22-2-1-3-26-28(22)35-36(29(26)21-9-13-24(32)14-10-21)27(37)17-8-19-6-15-25(16-7-19)38-30(33)34/h4-18,26,29-30H,1-3H2/b17-8-,22-18-.
What are the key properties of (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one?
(Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one has a molecular weight of 569.50 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 132984292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).