ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one

C17H16N4O4 — CID 159083206

IUPACethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one
SMILESCCOC(=O)c1c[nH]n2cccc2c1=O.O=c1cc[nH]n2cccc12
InChIInChI=1S/C10H10N2O3.C7H6N2O/c1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;10-7-3-4-8-9-5-1-2-6(7)9/h3-6,11H,2H2,1H3;1-5,8H
InChIKeyKBCQRFDTOVYNOA-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.43
Rot. Bonds2

About ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one

ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one (PubChem CID 159083206) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Nameethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one
PubChem CID159083206
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Nameethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one
SMILESCCOC(=O)c1c[nH]n2cccc2c1=O.O=c1cc[nH]n2cccc12
InChIInChI=1S/C10H10N2O3.C7H6N2O/c1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;10-7-3-4-8-9-5-1-2-6(7)9/h3-6,11H,2H2,1H3;1-5,8H
InChIKeyKBCQRFDTOVYNOA-UHFFFAOYSA-N
XLogP1.43
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one?
The IUPAC name of ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one (CID 159083206) is ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one.
What is the SMILES notation for ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one?
The canonical SMILES for ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one is CCOC(=O)c1c[nH]n2cccc2c1=O.O=c1cc[nH]n2cccc12.
What is the InChIKey of ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one?
The InChIKey is KBCQRFDTOVYNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3.C7H6N2O/c1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;10-7-3-4-8-9-5-1-2-6(7)9/h3-6,11H,2H2,1H3;1-5,8H.
What are the key properties of ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one?
ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one has a molecular weight of 340.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one is sourced from PubChem (CID 159083206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).