N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C30H31FN4O3 — CID 59191186

About N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 59191186) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• PubChem CID: 59191186
• Molecular Formula: C30H31FN4O3
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• SMILES: CC(C)c1ccc(N(Cc2cnn(Cc3ccc(F)cc3)c2)C(=O)C2CCCc3c(O)cccc32)c[n+]1[O-]
• InChI: InChI=1S/C30H31FN4O3/c1-20(2)28-14-13-24(19-35(28)38)34(30(37)27-7-3-6-26-25(27)5-4-8-29(26)36)18-22-15-32-33(17-22)16-21-9-11-23(31)12-10-21/h4-5,8-15,17,19-20,27,36H,3,6-7,16,18H2,1-2H3
• InChIKey: XKLQURZYMNSZOZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
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-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 59191186) is N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is CC(C)c1ccc(N(Cc2cnn(Cc3ccc(F)cc3)c2)C(=O)C2CCCc3c(O)cccc32)c[n+]1[O-].

What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The InChIKey is XKLQURZYMNSZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-20(2)28-14-13-24(19-35(28)38)34(30(37)27-7-3-6-26-25(27)5-4-8-29(26)36)18-22-15-32-33(17-22)16-21-9-11-23(31)12-10-21/h4-5,8-15,17,19-20,27,36H,3,6-7,16,18H2,1-2H3.

What are the key properties of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-5-hydroxy-N-(1-oxido-6-propan-2-ylpyridin-1-ium-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 59191186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).