methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate

C18H20FIN2O2 — CID 119052303

IUPACmethyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCOC(=O)C1CCc2c(nn(CCCc3cccc(F)c3)c2I)C1
InChIInChI=1S/C18H20FIN2O2/c1-24-18(23)13-7-8-15-16(11-13)21-22(17(15)20)9-3-5-12-4-2-6-14(19)10-12/h2,4,6,10,13H,3,5,7-9,11H2,1H3
InChIKeyKVYDTFIFBBIGGB-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate

methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate (PubChem CID 119052303) has the molecular formula C18H20FIN2O2 and a molecular weight of 442.27 g/mol. Its IUPAC name is methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
PubChem CID119052303
Molecular FormulaC18H20FIN2O2
Molecular Weight442.27 g/mol
Exact Mass442.06
IUPAC Namemethyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCOC(=O)C1CCc2c(nn(CCCc3cccc(F)c3)c2I)C1
InChIInChI=1S/C18H20FIN2O2/c1-24-18(23)13-7-8-15-16(11-13)21-22(17(15)20)9-3-5-12-4-2-6-14(19)10-12/h2,4,6,10,13H,3,5,7-9,11H2,1H3
InChIKeyKVYDTFIFBBIGGB-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate?
The IUPAC name of methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate (CID 119052303) is methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate?
The canonical SMILES for methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate is COC(=O)C1CCc2c(nn(CCCc3cccc(F)c3)c2I)C1.
What is the InChIKey of methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate?
The InChIKey is KVYDTFIFBBIGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FIN2O2/c1-24-18(23)13-7-8-15-16(11-13)21-22(17(15)20)9-3-5-12-4-2-6-14(19)10-12/h2,4,6,10,13H,3,5,7-9,11H2,1H3.
What are the key properties of methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate?
methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate has a molecular weight of 442.27 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-fluorophenyl)propyl]-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate is sourced from PubChem (CID 119052303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).