ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate

C18H18ClN3O2 — CID 87581171

IUPACethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(C)nn2c(CC)ccc2c1-c1ccnc(Cl)c1
InChIInChI=1S/C18H18ClN3O2/c1-4-13-6-7-14-17(12-8-9-20-15(19)10-12)16(18(23)24-5-2)11(3)21-22(13)14/h6-10H,4-5H2,1-3H3
InChIKeyGUPOGADYGGVNHJ-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.10
Rot. Bonds4

About ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 87581171) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID87581171
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Nameethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(C)nn2c(CC)ccc2c1-c1ccnc(Cl)c1
InChIInChI=1S/C18H18ClN3O2/c1-4-13-6-7-14-17(12-8-9-20-15(19)10-12)16(18(23)24-5-2)11(3)21-22(13)14/h6-10H,4-5H2,1-3H3
InChIKeyGUPOGADYGGVNHJ-UHFFFAOYSA-N
XLogP4.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate (CID 87581171) is ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c(C)nn2c(CC)ccc2c1-c1ccnc(Cl)c1.
What is the InChIKey of ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is GUPOGADYGGVNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-4-13-6-7-14-17(12-8-9-20-15(19)10-12)16(18(23)24-5-2)11(3)21-22(13)14/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 87581171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).