N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide

C30H31N5O3 — CID 163275835

About N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide

N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 163275835) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 163275835
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCc3ccccc32)cc1
• InChI: InChI=1S/C30H31N5O3/c1-19-16-18-35(38)20(2)27(19)22-11-13-23(14-12-22)32-30(37)28(33-29(36)26-15-17-31-34(26)3)25-10-6-8-21-7-4-5-9-24(21)25/h4-5,7,9,11-18,25,28H,6,8,10H2,1-3H3,(H,32,37)(H,33,36)
• InChIKey: FWQDZOAPGRWDIL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide (CID 163275835) is N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCc3ccccc32)cc1.

What is the InChIKey of N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is FWQDZOAPGRWDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19-16-18-35(38)20(2)27(19)22-11-13-23(14-12-22)32-30(37)28(33-29(36)26-15-17-31-34(26)3)25-10-6-8-21-7-4-5-9-24(21)25/h4-5,7,9,11-18,25,28H,6,8,10H2,1-3H3,(H,32,37)(H,33,36).

What are the key properties of N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide?

N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 163275835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).