[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol

C21H22ClFN2O2 — CID 141096006

IUPAC[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol
SMILESCOc1ccc(C2=CC(CO)=CN(CCCc3ccc(Cl)cc3)N2)cc1F
InChIInChI=1S/C21H22ClFN2O2/c1-27-21-9-6-17(12-19(21)23)20-11-16(14-26)13-25(24-20)10-2-3-15-4-7-18(22)8-5-15/h4-9,11-13,24,26H,2-3,10,14H2,1H3
InChIKeySHQPMCPILJTRSF-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.16
Rot. Bonds7

About [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol

[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol (PubChem CID 141096006) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol
PubChem CID141096006
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol
SMILESCOc1ccc(C2=CC(CO)=CN(CCCc3ccc(Cl)cc3)N2)cc1F
InChIInChI=1S/C21H22ClFN2O2/c1-27-21-9-6-17(12-19(21)23)20-11-16(14-26)13-25(24-20)10-2-3-15-4-7-18(22)8-5-15/h4-9,11-13,24,26H,2-3,10,14H2,1H3
InChIKeySHQPMCPILJTRSF-UHFFFAOYSA-N
XLogP4.16
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol?
The IUPAC name of [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol (CID 141096006) is [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol.
What is the SMILES notation for [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol?
The canonical SMILES for [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol is COc1ccc(C2=CC(CO)=CN(CCCc3ccc(Cl)cc3)N2)cc1F.
What is the InChIKey of [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol?
The InChIKey is SHQPMCPILJTRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-27-21-9-6-17(12-19(21)23)20-11-16(14-26)13-25(24-20)10-2-3-15-4-7-18(22)8-5-15/h4-9,11-13,24,26H,2-3,10,14H2,1H3.
What are the key properties of [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol?
[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol has a molecular weight of 388.87 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol is sourced from PubChem (CID 141096006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).