3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile

C33H38ClN11 — CID 176947186

About 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile

3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile (PubChem CID 176947186) has the molecular formula C33H38ClN11 and a molecular weight of 624.20 g/mol. Its IUPAC name is 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile
• PubChem CID: 176947186
• Molecular Formula: C33H38ClN11
• Molecular Weight: 624.20 g/mol
• Exact Mass: 623.30
• IUPAC Name: 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile
• SMILES: C=CNC1CCCC(n2nc(-c3ccc4c(cnn4C)c3)c(C3c4cn[nH]c4C=C(C)C3Cl)c2C)C1.CCn1cnnc1C#N
• InChI: InChI=1S/C28H32ClN7.C5H6N4/c1-5-30-20-7-6-8-21(13-20)36-17(3)25(26-22-15-31-33-23(22)11-16(2)27(26)29)28(34-36)18-9-10-24-19(12-18)14-32-35(24)4;1-2-9-4-7-8-5(9)3-6/h5,9-12,14-15,20-21,26-27,30H,1,6-8,13H2,2-4H3,(H,31,33);4H,2H2,1H3
• InChIKey: FOBMCFUASYFSSH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 130.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.20
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile?

The IUPAC name of 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile (CID 176947186) is 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile.

What is the SMILES notation for 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile?

The canonical SMILES for 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile is C=CNC1CCCC(n2nc(-c3ccc4c(cnn4C)c3)c(C3c4cn[nH]c4C=C(C)C3Cl)c2C)C1.CCn1cnnc1C#N.

What is the InChIKey of 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile?

The InChIKey is FOBMCFUASYFSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7.C5H6N4/c1-5-30-20-7-6-8-21(13-20)36-17(3)25(26-22-15-31-33-23(22)11-16(2)27(26)29)28(34-36)18-9-10-24-19(12-18)14-32-35(24)4;1-2-9-4-7-8-5(9)3-6/h5,9-12,14-15,20-21,26-27,30H,1,6-8,13H2,2-4H3,(H,31,33);4H,2H2,1H3.

What are the key properties of 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile?

3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile has a molecular weight of 624.20 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-N-ethenylcyclohexan-1-amine;4-ethyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 176947186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).