5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C34H31ClN6O3 — CID 4992127

IUPAC5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(C=C2CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(Cl)cc5)C(=O)C42)C3c2ccc(C)cc2)cc1
InChIInChI=1S/C34H31ClN6O3/c1-20-6-10-22(11-7-20)18-24-4-3-5-27-29(24)37-41(31(27)23-12-8-21(2)9-13-23)28(42)19-39-32-30(36-38-39)33(43)40(34(32)44)26-16-14-25(35)15-17-26/h6-18,27,30-32H,3-5,19H2,1-2H3
InChIKeyKHXCGYPXQWNXAK-UHFFFAOYSA-N
MW607.11 g/mol
LogP6.07
Rot. Bonds5

About 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 4992127) has the molecular formula C34H31ClN6O3 and a molecular weight of 607.11 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID4992127
Molecular FormulaC34H31ClN6O3
Molecular Weight607.11 g/mol
Exact Mass606.21
IUPAC Name5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(C=C2CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(Cl)cc5)C(=O)C42)C3c2ccc(C)cc2)cc1
InChIInChI=1S/C34H31ClN6O3/c1-20-6-10-22(11-7-20)18-24-4-3-5-27-29(24)37-41(31(27)23-12-8-21(2)9-13-23)28(42)19-39-32-30(36-38-39)33(43)40(34(32)44)26-16-14-25(35)15-17-26/h6-18,27,30-32H,3-5,19H2,1-2H3
InChIKeyKHXCGYPXQWNXAK-UHFFFAOYSA-N
XLogP6.07
TPSA98.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-3-[2-[(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 6370970
(3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99116100
(3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1233757
(3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 40737959
5-(4-bromophenyl)-3-[2-[(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 6381853
3-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 22306087
(3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99691060
(3aR,6aS)-3-[2-[(3S,3aS,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 40738016
(3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98661128
(3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98310494
(3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 124764196
3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 4650852

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 4992127) is 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(C=C2CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(Cl)cc5)C(=O)C42)C3c2ccc(C)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is KHXCGYPXQWNXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN6O3/c1-20-6-10-22(11-7-20)18-24-4-3-5-27-29(24)37-41(31(27)23-12-8-21(2)9-13-23)28(42)19-39-32-30(36-38-39)33(43)40(34(32)44)26-16-14-25(35)15-17-26/h6-18,27,30-32H,3-5,19H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 607.11 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 4992127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).