[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone

C27H21Cl2FN2O — CID 6010481

IUPAC[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl2FN2O/c28-21-10-4-17(5-11-21)16-20-2-1-3-24-25(20)31-32(26(24)18-6-12-22(29)13-7-18)27(33)19-8-14-23(30)15-9-19/h4-16,24,26H,1-3H2/b20-16+
InChIKeyLNIRCDWVPBPTSN-CAPFRKAQSA-N
MW479.38 g/mol
LogP7.57
Rot. Bonds3

About [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone

[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 6010481) has the molecular formula C27H21Cl2FN2O and a molecular weight of 479.38 g/mol. Its IUPAC name is [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
PubChem CID6010481
Molecular FormulaC27H21Cl2FN2O
Molecular Weight479.38 g/mol
Exact Mass478.10
IUPAC Name[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl2FN2O/c28-21-10-4-17(5-11-21)16-20-2-1-3-24-25(20)31-32(26(24)18-6-12-22(29)13-7-18)27(33)19-8-14-23(30)15-9-19/h4-16,24,26H,1-3H2/b20-16+
InChIKeyLNIRCDWVPBPTSN-CAPFRKAQSA-N
XLogP7.57
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone (CID 6010481) is [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1.
What is the InChIKey of [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is LNIRCDWVPBPTSN-CAPFRKAQSA-N. The full InChI is InChI=1S/C27H21Cl2FN2O/c28-21-10-4-17(5-11-21)16-20-2-1-3-24-25(20)31-32(26(24)18-6-12-22(29)13-7-18)27(33)19-8-14-23(30)15-9-19/h4-16,24,26H,1-3H2/b20-16+.
What are the key properties of [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 479.38 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 6010481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).