ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate

C22H18ClN3O2 — CID 146552076

IUPACethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(-c3ccnc(Cl)c3)cc2)c2cccn2n1
InChIInChI=1S/C22H18ClN3O2/c1-2-28-22(27)19-13-18(20-4-3-11-26(20)25-19)12-15-5-7-16(8-6-15)17-9-10-24-21(23)14-17/h3-11,13-14H,2,12H2,1H3
InChIKeyXVRHLAZXOZPDMW-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.82
Rot. Bonds5

About ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate

ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate (PubChem CID 146552076) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate
PubChem CID146552076
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Nameethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(-c3ccnc(Cl)c3)cc2)c2cccn2n1
InChIInChI=1S/C22H18ClN3O2/c1-2-28-22(27)19-13-18(20-4-3-11-26(20)25-19)12-15-5-7-16(8-6-15)17-9-10-24-21(23)14-17/h3-11,13-14H,2,12H2,1H3
InChIKeyXVRHLAZXOZPDMW-UHFFFAOYSA-N
XLogP4.82
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(methylcarbamoyl)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 59539012
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl pyrazolo[1,5-c]quinazoline-2-carboxylate
CID 10610124
2-chloro-4-(4-ethyl-3-methylphenyl)pyridine
CID 122646749
ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
CID 134362539
4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 162475028
ethyl 7-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200618
diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001
ethyl pyridine-2-carboxylate
CID 17307
ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 87778969
ethyl 6-methyl-4-(methylamino)pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 155346646

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate (CID 146552076) is ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1cc(Cc2ccc(-c3ccnc(Cl)c3)cc2)c2cccn2n1.
What is the InChIKey of ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is XVRHLAZXOZPDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-2-28-22(27)19-13-18(20-4-3-11-26(20)25-19)12-15-5-7-16(8-6-15)17-9-10-24-21(23)14-17/h3-11,13-14H,2,12H2,1H3.
What are the key properties of ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate?
ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 146552076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).