[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol

C31H24Cl2FN4O+ — CID 163857198

About [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol

[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol (PubChem CID 163857198) has the molecular formula C31H24Cl2FN4O+ and a molecular weight of 558.46 g/mol. Its IUPAC name is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol.

Molecular Properties

• Compound Name: [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol
• PubChem CID: 163857198
• Molecular Formula: C31H24Cl2FN4O+
• Molecular Weight: 558.46 g/mol
• Exact Mass: 557.13
• IUPAC Name: [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol
• SMILES: OC(C1=CC(F)CC=C1)(c1cccnc1)c1ccc2[nH+]c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
• InChI: InChI=1S/C31H23Cl2FN4O/c32-29-26-18-22(31(39,23-5-2-13-35-19-23)21-4-1-6-24(34)17-21)9-12-28(26)37-30(33)27(29)16-20-7-10-25(11-8-20)38-15-3-14-36-38/h1-5,7-15,17-19,24,39H,6,16H2/p+1
• InChIKey: OZHVMADZGJDAHD-UHFFFAOYSA-O
• XLogP: 6.59
• TPSA: 65.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol?

The IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol (CID 163857198) is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol.

What is the SMILES notation for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol?

The canonical SMILES for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol is OC(C1=CC(F)CC=C1)(c1cccnc1)c1ccc2[nH+]c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.

What is the InChIKey of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol?

The InChIKey is OZHVMADZGJDAHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H23Cl2FN4O/c32-29-26-18-22(31(39,23-5-2-13-35-19-23)21-4-1-6-24(34)17-21)9-12-28(26)37-30(33)27(29)16-20-7-10-25(11-8-20)38-15-3-14-36-38/h1-5,7-15,17-19,24,39H,6,16H2/p+1.

What are the key properties of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol?

[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol has a molecular weight of 558.46 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-1-ium-6-yl]-(3-fluorocyclohexa-1,5-dien-1-yl)-pyridin-3-ylmethanol is sourced from PubChem (CID 163857198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).