2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole

C24H22ClFN4 — CID 169007837

IUPAC2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole
SMILES[C-]#[N+]c1ccc(F)c2c1C(C)N(C1CCc3nn(-c4ccccc4Cl)c(C)c3C1)C2
InChIInChI=1S/C24H22ClFN4/c1-14-17-12-16(8-10-21(17)28-30(14)23-7-5-4-6-19(23)25)29-13-18-20(26)9-11-22(27-3)24(18)15(29)2/h4-7,9,11,15-16H,8,10,12-13H2,1-2H3
InChIKeyGTNNAOQXPOYYDR-UHFFFAOYSA-N
MW420.92 g/mol
LogP5.96
Rot. Bonds2

About 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole

2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 169007837) has the molecular formula C24H22ClFN4 and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole
PubChem CID169007837
Molecular FormulaC24H22ClFN4
Molecular Weight420.92 g/mol
Exact Mass420.15
IUPAC Name2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole
SMILES[C-]#[N+]c1ccc(F)c2c1C(C)N(C1CCc3nn(-c4ccccc4Cl)c(C)c3C1)C2
InChIInChI=1S/C24H22ClFN4/c1-14-17-12-16(8-10-21(17)28-30(14)23-7-5-4-6-19(23)25)29-13-18-20(26)9-11-22(27-3)24(18)15(29)2/h4-7,9,11,15-16H,8,10,12-13H2,1-2H3
InChIKeyGTNNAOQXPOYYDR-UHFFFAOYSA-N
XLogP5.96
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chlorophenyl)-3-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2,3-dihydro-1H-indene-4-carbonitrile
CID 166845771
2-(2-chlorophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 169007860
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide
CID 118470309
N-[2-[1-(2-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propyl]cyclopropanamine
CID 79219858
3-chloro-1-(2-chlorophenyl)-5-methylpyrazole
CID 59022592
2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-cyclohexyl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 11384765
3-cyclohexyl-2-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 10859040
2,3-bis(2-chlorophenyl)-5-cyclohexyl-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 11453058
1-(2-chlorophenyl)-3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587587
1-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 120514979
1-(2-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135529902
N'-[1-(2-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethane-1,2-diamine
CID 117124675

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole (CID 169007837) is 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole is [C-]#[N+]c1ccc(F)c2c1C(C)N(C1CCc3nn(-c4ccccc4Cl)c(C)c3C1)C2.
What is the InChIKey of 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is GTNNAOQXPOYYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4/c1-14-17-12-16(8-10-21(17)28-30(14)23-7-5-4-6-19(23)25)29-13-18-20(26)9-11-22(27-3)24(18)15(29)2/h4-7,9,11,15-16H,8,10,12-13H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 420.92 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-(4-fluoro-7-isocyano-1-methyl-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 169007837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).