2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide

C34H24N6O4S — CID 174801800

About 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide

2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide (PubChem CID 174801800) has the molecular formula C34H24N6O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide.

Molecular Properties

• Compound Name: 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide
• PubChem CID: 174801800
• Molecular Formula: C34H24N6O4S
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.16
• IUPAC Name: 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide
• SMILES: Cc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(C#N)cccc3n2C)c1N.O=S1(=O)c2ccccc21
• InChI: InChI=1S/C28H20N6O2.C6H4O2S/c1-17-11-21(36-20-7-3-5-18(12-20)14-29)9-10-24(17)34-28(31)23(16-32-34)27(35)26-13-22-19(15-30)6-4-8-25(22)33(26)2;7-9(8)5-3-1-2-4-6(5)9/h3-13,16H,31H2,1-2H3;1-4H
• InChIKey: TXZAFAMJQJNSSV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 156.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide?

The IUPAC name of 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide (CID 174801800) is 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide.

What is the SMILES notation for 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide?

The canonical SMILES for 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide is Cc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(C#N)cccc3n2C)c1N.O=S1(=O)c2ccccc21.

What is the InChIKey of 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide?

The InChIKey is TXZAFAMJQJNSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O2.C6H4O2S/c1-17-11-21(36-20-7-3-5-18(12-20)14-29)9-10-24(17)34-28(31)23(16-32-34)27(35)26-13-22-19(15-30)6-4-8-25(22)33(26)2;7-9(8)5-3-1-2-4-6(5)9/h3-13,16H,31H2,1-2H3;1-4H.

What are the key properties of 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide?

2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide has a molecular weight of 612.67 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide is sourced from PubChem (CID 174801800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).