ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate

C32H29ClN6O6 — CID 159331891

IUPACethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate
SMILESCCOC(=O)c1cc(Cl)nn2cc(-c3ccccc3OC)nc12.CCOC(=O)c1ccnn2cc(-c3ccccc3OC)nc12
InChIInChI=1S/C16H14ClN3O3.C16H15N3O3/c1-3-23-16(21)11-8-14(17)19-20-9-12(18-15(11)20)10-6-4-5-7-13(10)22-2;1-3-22-16(20)12-8-9-17-19-10-13(18-15(12)19)11-6-4-5-7-14(11)21-2/h4-9H,3H2,1-2H3;4-10H,3H2,1-2H3
InChIKeyLFBFRIKACJTLPM-UHFFFAOYSA-N
MW629.07 g/mol
LogP5.82
Rot. Bonds8

About ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate

ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate (PubChem CID 159331891) has the molecular formula C32H29ClN6O6 and a molecular weight of 629.07 g/mol. Its IUPAC name is ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate
PubChem CID159331891
Molecular FormulaC32H29ClN6O6
Molecular Weight629.07 g/mol
Exact Mass628.18
IUPAC Nameethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate
SMILESCCOC(=O)c1cc(Cl)nn2cc(-c3ccccc3OC)nc12.CCOC(=O)c1ccnn2cc(-c3ccccc3OC)nc12
InChIInChI=1S/C16H14ClN3O3.C16H15N3O3/c1-3-23-16(21)11-8-14(17)19-20-9-12(18-15(11)20)10-6-4-5-7-13(10)22-2;1-3-22-16(20)12-8-9-17-19-10-13(18-15(12)19)11-6-4-5-7-14(11)21-2/h4-9H,3H2,1-2H3;4-10H,3H2,1-2H3
InChIKeyLFBFRIKACJTLPM-UHFFFAOYSA-N
XLogP5.82
TPSA131.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49856845
US10774086, Example 24
CID 139465947
5-[2-(2-methoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67775649
N-[3-(5-chloro-2-propan-2-yloxyphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496662
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(oxan-4-ylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522366
ethyl 1-[2-[4-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)piperazin-1-yl]ethyl]piperidine-4-carboxylate
CID 118522385
Ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate
CID 118522404
2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522434
ethyl 2-(4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]piperidin-1-yl)acetate
CID 118522510
2-Morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
CID 118522542
(1-methylpiperidin-4-yl)methyl 1-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)piperidine-4-carboxylate
CID 118522565
ethyl 3-[4-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)piperazin-1-yl]propanoate
CID 118522574

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate (CID 159331891) is ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate is CCOC(=O)c1cc(Cl)nn2cc(-c3ccccc3OC)nc12.CCOC(=O)c1ccnn2cc(-c3ccccc3OC)nc12.
What is the InChIKey of ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate?
The InChIKey is LFBFRIKACJTLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3.C16H15N3O3/c1-3-23-16(21)11-8-14(17)19-20-9-12(18-15(11)20)10-6-4-5-7-13(10)22-2;1-3-22-16(20)12-8-9-17-19-10-13(18-15(12)19)11-6-4-5-7-14(11)21-2/h4-9H,3H2,1-2H3;4-10H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate?
ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate has a molecular weight of 629.07 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate is sourced from PubChem (CID 159331891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).