6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H18N5O+ — CID 4746281

About 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 4746281) has the molecular formula C20H18N5O+ and a molecular weight of 344.40 g/mol. Its IUPAC name is 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 4746281
• Molecular Formula: C20H18N5O+
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.15
• IUPAC Name: 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cc[nH+]cc2)cc1
• InChI: InChI=1S/C20H17N5O/c1-12-3-5-15(6-4-12)25-20-17(13(2)24-25)18(14-7-9-23-10-8-14)16(11-21)19(22)26-20/h3-10,18H,22H2,1-2H3/p+1
• InChIKey: GYFKSPFETMFMKC-UHFFFAOYSA-O
• XLogP: 2.52
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.40
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 4746281) is 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cc[nH+]cc2)cc1.

What is the InChIKey of 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is GYFKSPFETMFMKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N5O/c1-12-3-5-15(6-4-12)25-20-17(13(2)24-25)18(14-7-9-23-10-8-14)16(11-21)19(22)26-20/h3-10,18H,22H2,1-2H3/p+1.

What are the key properties of 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 344.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 4746281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).