1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C19H18N4O2 — CID 4685979

About 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4685979) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

• Compound Name: 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
• PubChem CID: 4685979
• Molecular Formula: C19H18N4O2
• Molecular Weight: 334.38 g/mol
• Exact Mass: 334.14
• IUPAC Name: 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
• SMILES: Cc1cccc(-c2nn(-c3cc([N+](=O)[O-])ccc3C)c3c2CCN3)c1
• InChI: InChI=1S/C19H18N4O2/c1-12-4-3-5-14(10-12)18-16-8-9-20-19(16)22(21-18)17-11-15(23(24)25)7-6-13(17)2/h3-7,10-11,20H,8-9H2,1-2H3
• InChIKey: WQAMNVSWHFYFDJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 72.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.38
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4685979) is 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1cccc(-c2nn(-c3cc([N+](=O)[O-])ccc3C)c3c2CCN3)c1.

What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The InChIKey is WQAMNVSWHFYFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-4-3-5-14(10-12)18-16-8-9-20-19(16)22(21-18)17-11-15(23(24)25)7-6-13(17)2/h3-7,10-11,20H,8-9H2,1-2H3.

What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 334.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4685979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).