1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde

C22H21FN2O2 — CID 15230092

IUPAC1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde
SMILESCOc1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1
InChIInChI=1S/C22H21FN2O2/c1-27-19-11-5-15(6-12-19)13-16-3-2-4-20-21(14-26)24-25(22(16)20)18-9-7-17(23)8-10-18/h5-12,14,16H,2-4,13H2,1H3
InChIKeyFRJPJBMILQXBLD-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.50
Rot. Bonds5

About 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde

1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde (PubChem CID 15230092) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde
PubChem CID15230092
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde
SMILESCOc1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1
InChIInChI=1S/C22H21FN2O2/c1-27-19-11-5-15(6-12-19)13-16-3-2-4-20-21(14-26)24-25(22(16)20)18-9-7-17(23)8-10-18/h5-12,14,16H,2-4,13H2,1H3
InChIKeyFRJPJBMILQXBLD-UHFFFAOYSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde (CID 15230092) is 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde is COc1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde?
The InChIKey is FRJPJBMILQXBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-27-19-11-5-15(6-12-19)13-16-3-2-4-20-21(14-26)24-25(22(16)20)18-9-7-17(23)8-10-18/h5-12,14,16H,2-4,13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde?
1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde has a molecular weight of 364.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbaldehyde is sourced from PubChem (CID 15230092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).