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

C28H22Cl2N4O5 — CID 124773746

IUPAC[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone
SMILESC[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccc(Cl)cc3)[C@H]2C1
InChIInChI=1S/C28H22Cl2N4O5/c1-16-12-19(14-17-2-6-20(29)7-3-17)26-24(13-16)27(18-4-8-21(30)9-5-18)32(31-26)28(35)23-11-10-22(33(36)37)15-25(23)34(38)39/h2-11,14-16,24,27H,12-13H2,1H3/b19-14+/t16-,24+,27-/m1/s1
InChIKeyNBKGSHHTNLCTFW-ZHICHNDXSA-N
MW565.41 g/mol
LogP7.49
Rot. Bonds5

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

[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone (PubChem CID 124773746) has the molecular formula C28H22Cl2N4O5 and a molecular weight of 565.41 g/mol. Its IUPAC name is [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone
PubChem CID124773746
Molecular FormulaC28H22Cl2N4O5
Molecular Weight565.41 g/mol
Exact Mass564.10
IUPAC Name[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone
SMILESC[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccc(Cl)cc3)[C@H]2C1
InChIInChI=1S/C28H22Cl2N4O5/c1-16-12-19(14-17-2-6-20(29)7-3-17)26-24(13-16)27(18-4-8-21(30)9-5-18)32(31-26)28(35)23-11-10-22(33(36)37)15-25(23)34(38)39/h2-11,14-16,24,27H,12-13H2,1H3/b19-14+/t16-,24+,27-/m1/s1
InChIKeyNBKGSHHTNLCTFW-ZHICHNDXSA-N
XLogP7.49
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.41
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone?
The IUPAC name of [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone (CID 124773746) is [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone.
What is the SMILES notation for [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone?
The canonical SMILES for [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone is C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccc(Cl)cc3)[C@H]2C1.
What is the InChIKey of [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone?
The InChIKey is NBKGSHHTNLCTFW-ZHICHNDXSA-N. The full InChI is InChI=1S/C28H22Cl2N4O5/c1-16-12-19(14-17-2-6-20(29)7-3-17)26-24(13-16)27(18-4-8-21(30)9-5-18)32(31-26)28(35)23-11-10-22(33(36)37)15-25(23)34(38)39/h2-11,14-16,24,27H,12-13H2,1H3/b19-14+/t16-,24+,27-/m1/s1.
What are the key properties of [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone?
[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone has a molecular weight of 565.41 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone is sourced from PubChem (CID 124773746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).