2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile

C24H19N6OS+ — CID 6975081

About 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile

2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6975081) has the molecular formula C24H19N6OS+ and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
• PubChem CID: 6975081
• Molecular Formula: C24H19N6OS+
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.13
• IUPAC Name: 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
• SMILES: CC1=NN(c2ccccc2)C(=O)[C@H]1Sc1[nH+]c(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
• InChI: InChI=1S/C24H18N6OS/c1-14-8-10-16(11-9-14)20-18(12-25)22(27)28-23(19(20)13-26)32-21-15(2)29-30(24(21)31)17-6-4-3-5-7-17/h3-11,21H,1-2H3,(H2,27,28)/p+1/t21-/m0/s1
• InChIKey: ZKGUGKVZYQMMRL-NRFANRHFSA-O
• XLogP: 3.69
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_D(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile?

The IUPAC name of 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile (CID 6975081) is 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile is CC1=NN(c2ccccc2)C(=O)[C@H]1Sc1[nH+]c(N)c(C#N)c(-c2ccc(C)cc2)c1C#N.

What is the InChIKey of 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile?

The InChIKey is ZKGUGKVZYQMMRL-NRFANRHFSA-O. The full InChI is InChI=1S/C24H18N6OS/c1-14-8-10-16(11-9-14)20-18(12-25)22(27)28-23(19(20)13-26)32-21-15(2)29-30(24(21)31)17-6-4-3-5-7-17/h3-11,21H,1-2H3,(H2,27,28)/p+1/t21-/m0/s1.

What are the key properties of 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile?

2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 439.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6975081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).