ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate

C12H14N2O3 — CID 156887109

IUPACethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnn2cccc2c1[C@H](C)O
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)9-7-13-14-6-4-5-10(14)11(9)8(2)15/h4-8,15H,3H2,1-2H3/t8-/m0/s1
InChIKeyBETSZWBKSXWXGH-QMMMGPOBSA-N
MW234.25 g/mol
LogP1.56
Rot. Bonds3

About ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 156887109) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID156887109
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnn2cccc2c1[C@H](C)O
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)9-7-13-14-6-4-5-10(14)11(9)8(2)15/h4-8,15H,3H2,1-2H3/t8-/m0/s1
InChIKeyBETSZWBKSXWXGH-QMMMGPOBSA-N
XLogP1.56
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl propanoate;ethyl pyrazolo[1,5-a]pyridine-3-carboxylate
CID 161412024
ethyl 5-(hydroxymethyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71464261
4-(1-methoxyethyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 156887143
ethyl 5-(2-amino-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 176643568
ethyl tetrazolo[1,5-a]pyridine-8-carboxylate
CID 102030693
N-(4-hydroxypentan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 113384187
ethyl 5-(3,3-diphenylpropanoylamino)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556619
ethyl 5-[(2-methylbenzoyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797784
ethyl 5-[(2-chloroacetyl)amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556540
ethyl triazolo[1,5-a]pyridine-3-carboxylate
CID 13111408
ethyl 3-bromo-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494463
[4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazin-3-yl]urea
CID 156887174

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 156887109) is ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnn2cccc2c1[C@H](C)O.
What is the InChIKey of ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is BETSZWBKSXWXGH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-17-12(16)9-7-13-14-6-4-5-10(14)11(9)8(2)15/h4-8,15H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-hydroxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 156887109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).