4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium

C31H27FN2O3 — CID 11113764

IUPAC4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium
SMILESCOc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(F)cc3)c(-c3ccc(OC)cc3)[n+]2[O-])cc1
InChIInChI=1S/C31H27FN2O3/c1-21-4-8-24(9-5-21)30-29(23-10-14-26(32)15-11-23)31(25-12-18-28(37-3)19-13-25)34(35)33(30)20-22-6-16-27(36-2)17-7-22/h4-19H,20H2,1-3H3
InChIKeyZWOAZAXDTNZIQZ-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.64
Rot. Bonds7

About 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium

4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium (PubChem CID 11113764) has the molecular formula C31H27FN2O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium
PubChem CID11113764
Molecular FormulaC31H27FN2O3
Molecular Weight494.57 g/mol
Exact Mass494.20
IUPAC Name4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium
SMILESCOc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(F)cc3)c(-c3ccc(OC)cc3)[n+]2[O-])cc1
InChIInChI=1S/C31H27FN2O3/c1-21-4-8-24(9-5-21)30-29(23-10-14-26(32)15-11-23)31(25-12-18-28(37-3)19-13-25)34(35)33(30)20-22-6-16-27(36-2)17-7-22/h4-19H,20H2,1-3H3
InChIKeyZWOAZAXDTNZIQZ-UHFFFAOYSA-N
XLogP6.64
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium?
The IUPAC name of 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium (CID 11113764) is 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium?
The canonical SMILES for 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium is COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(F)cc3)c(-c3ccc(OC)cc3)[n+]2[O-])cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium?
The InChIKey is ZWOAZAXDTNZIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O3/c1-21-4-8-24(9-5-21)30-29(23-10-14-26(32)15-11-23)31(25-12-18-28(37-3)19-13-25)34(35)33(30)20-22-6-16-27(36-2)17-7-22/h4-19H,20H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium?
4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium has a molecular weight of 494.57 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-2-oxidopyrazol-2-ium is sourced from PubChem (CID 11113764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).