ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C18H15FN4O3 — CID 58799047

IUPACethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(N)cc3F)c2c1C
InChIInChI=1S/C18H15FN4O3/c1-3-25-18(24)13-9-23-16(10(13)2)17(11(7-20)8-22-23)26-15-5-4-12(21)6-14(15)19/h4-6,8-9H,3,21H2,1-2H3
InChIKeyKMJYOBFHWAPRAV-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.20
Rot. Bonds4

About ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 58799047) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID58799047
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Nameethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(N)cc3F)c2c1C
InChIInChI=1S/C18H15FN4O3/c1-3-25-18(24)13-9-23-16(10(13)2)17(11(7-20)8-22-23)26-15-5-4-12(21)6-14(15)19/h4-6,8-9H,3,21H2,1-2H3
InChIKeyKMJYOBFHWAPRAV-UHFFFAOYSA-N
XLogP3.20
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 58799047) is ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(N)cc3F)c2c1C.
What is the InChIKey of ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is KMJYOBFHWAPRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-3-25-18(24)13-9-23-16(10(13)2)17(11(7-20)8-22-23)26-15-5-4-12(21)6-14(15)19/h4-6,8-9H,3,21H2,1-2H3.
What are the key properties of ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 58799047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).