(2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile

C33H31N3O — CID 153379814

IUPAC(2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile
SMILESCC(C)C(=O)/C(C#N)=C\[C@]1(C)CCCc2c(-c3ccccc3)nn(-c3ccc(-c4ccccc4)cc3)c21
InChIInChI=1S/C33H31N3O/c1-23(2)31(37)27(22-34)21-33(3)20-10-15-29-30(26-13-8-5-9-14-26)35-36(32(29)33)28-18-16-25(17-19-28)24-11-6-4-7-12-24/h4-9,11-14,16-19,21,23H,10,15,20H2,1-3H3/b27-21-/t33-/m0/s1
InChIKeyHAYWANBEUQEROH-LNAZBPSHSA-N
MW485.63 g/mol
LogP7.48
Rot. Bonds6

About (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile

(2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile (PubChem CID 153379814) has the molecular formula C33H31N3O and a molecular weight of 485.63 g/mol. Its IUPAC name is (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile
PubChem CID153379814
Molecular FormulaC33H31N3O
Molecular Weight485.63 g/mol
Exact Mass485.25
IUPAC Name(2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile
SMILESCC(C)C(=O)/C(C#N)=C\[C@]1(C)CCCc2c(-c3ccccc3)nn(-c3ccc(-c4ccccc4)cc3)c21
InChIInChI=1S/C33H31N3O/c1-23(2)31(37)27(22-34)21-33(3)20-10-15-29-30(26-13-8-5-9-14-26)35-36(32(29)33)28-18-16-25(17-19-28)24-11-6-4-7-12-24/h4-9,11-14,16-19,21,23H,10,15,20H2,1-3H3/b27-21-/t33-/m0/s1
InChIKeyHAYWANBEUQEROH-LNAZBPSHSA-N
XLogP7.48
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 166746515
1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
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6,6-dimethyl-3-phenyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one
CID 70121924
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4695634
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382
1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
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(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
1-(4-chlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3887534

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile?
The IUPAC name of (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile (CID 153379814) is (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile?
The canonical SMILES for (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile is CC(C)C(=O)/C(C#N)=C\[C@]1(C)CCCc2c(-c3ccccc3)nn(-c3ccc(-c4ccccc4)cc3)c21.
What is the InChIKey of (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile?
The InChIKey is HAYWANBEUQEROH-LNAZBPSHSA-N. The full InChI is InChI=1S/C33H31N3O/c1-23(2)31(37)27(22-34)21-33(3)20-10-15-29-30(26-13-8-5-9-14-26)35-36(32(29)33)28-18-16-25(17-19-28)24-11-6-4-7-12-24/h4-9,11-14,16-19,21,23H,10,15,20H2,1-3H3/b27-21-/t33-/m0/s1.
What are the key properties of (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile?
(2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile has a molecular weight of 485.63 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-2-[[(7S)-7-methyl-3-phenyl-1-(4-phenylphenyl)-5,6-dihydro-4H-indazol-7-yl]methylidene]-3-oxopentanenitrile is sourced from PubChem (CID 153379814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).