2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol

C20H23ClN2O2 — CID 10383807

IUPAC2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol
SMILESCCc1ccc2c(-c3cccc(Cl)c3)c(CC(CO)CO)c(C)nn12
InChIInChI=1S/C20H23ClN2O2/c1-3-17-7-8-19-20(15-5-4-6-16(21)10-15)18(9-14(11-24)12-25)13(2)22-23(17)19/h4-8,10,14,24-25H,3,9,11-12H2,1-2H3
InChIKeyBKVJYYXZMVIHEF-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.67
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol

2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol (PubChem CID 10383807) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol
PubChem CID10383807
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol
SMILESCCc1ccc2c(-c3cccc(Cl)c3)c(CC(CO)CO)c(C)nn12
InChIInChI=1S/C20H23ClN2O2/c1-3-17-7-8-19-20(15-5-4-6-16(21)10-15)18(9-14(11-24)12-25)13(2)22-23(17)19/h4-8,10,14,24-25H,3,9,11-12H2,1-2H3
InChIKeyBKVJYYXZMVIHEF-UHFFFAOYSA-N
XLogP3.67
TPSA57.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol (CID 10383807) is 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol is CCc1ccc2c(-c3cccc(Cl)c3)c(CC(CO)CO)c(C)nn12.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol?
The InChIKey is BKVJYYXZMVIHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-3-17-7-8-19-20(15-5-4-6-16(21)10-15)18(9-14(11-24)12-25)13(2)22-23(17)19/h4-8,10,14,24-25H,3,9,11-12H2,1-2H3.
What are the key properties of 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol?
2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol has a molecular weight of 358.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 10383807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).