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

C17H13BrN4O3 — CID 170971837

IUPAC8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1cccnn1)CC2
InChIInChI=1S/C17H13BrN4O3/c1-25-13-7-9-4-5-10-15(17(23)24)21-22(14-3-2-6-19-20-14)16(10)11(9)8-12(13)18/h2-3,6-8H,4-5H2,1H3,(H,23,24)
InChIKeyASKBIRCYOFSCHI-UHFFFAOYSA-N
MW401.22 g/mol
LogP2.90
Rot. Bonds3

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

8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid (PubChem CID 170971837) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
PubChem CID170971837
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1cccnn1)CC2
InChIInChI=1S/C17H13BrN4O3/c1-25-13-7-9-4-5-10-15(17(23)24)21-22(14-3-2-6-19-20-14)16(10)11(9)8-12(13)18/h2-3,6-8H,4-5H2,1H3,(H,23,24)
InChIKeyASKBIRCYOFSCHI-UHFFFAOYSA-N
XLogP2.90
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The IUPAC name of 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid (CID 170971837) is 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid.
What is the SMILES notation for 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The canonical SMILES for 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid is COc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1cccnn1)CC2.
What is the InChIKey of 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The InChIKey is ASKBIRCYOFSCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c1-25-13-7-9-4-5-10-15(17(23)24)21-22(14-3-2-6-19-20-14)16(10)11(9)8-12(13)18/h2-3,6-8H,4-5H2,1H3,(H,23,24).
What are the key properties of 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid has a molecular weight of 401.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid is sourced from PubChem (CID 170971837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).