ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate

C19H17BrN4O3 — CID 170971970

IUPACethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccnn2)c2c1CCc1cc(OC)c(Br)cc1-2
InChIInChI=1S/C19H17BrN4O3/c1-3-27-19(25)17-12-7-6-11-9-15(26-2)14(20)10-13(11)18(12)24(23-17)16-5-4-8-21-22-16/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYZYWNYUOYPGHOT-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.38
Rot. Bonds4

About ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate

ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate (PubChem CID 170971970) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate
PubChem CID170971970
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Nameethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccnn2)c2c1CCc1cc(OC)c(Br)cc1-2
InChIInChI=1S/C19H17BrN4O3/c1-3-27-19(25)17-12-7-6-11-9-15(26-2)14(20)10-13(11)18(12)24(23-17)16-5-4-8-21-22-16/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYZYWNYUOYPGHOT-UHFFFAOYSA-N
XLogP3.38
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 170971837
ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate
CID 58124968
ethyl 7-methoxy-8-propan-2-yloxy-1-thiophen-2-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate
CID 58124993
8-bromo-1-(2-chlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 58124976
5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972177
(8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 170972035
8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 170972133
ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837
ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 123654708
ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate
CID 170972022
ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate
CID 68934272
ethyl 4-methoxy-2-methyl-3-pyridazin-3-ylbenzoate
CID 163789678

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate (CID 170971970) is ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate is CCOC(=O)c1nn(-c2cccnn2)c2c1CCc1cc(OC)c(Br)cc1-2.
What is the InChIKey of ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The InChIKey is YZYWNYUOYPGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-3-27-19(25)17-12-7-6-11-9-15(26-2)14(20)10-13(11)18(12)24(23-17)16-5-4-8-21-22-16/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate?
ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate is sourced from PubChem (CID 170971970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).