4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate

C19H17Br2N5O3 — CID 159541416

IUPAC4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2cnn(C)c2c1.Cn1ncc2c(Br)cc(C(N)=O)cc21
InChIInChI=1S/C10H9BrN2O2.C9H8BrN3O/c1-13-9-4-6(10(14)15-2)3-8(11)7(9)5-12-13;1-13-8-3-5(9(11)14)2-7(10)6(8)4-12-13/h3-5H,1-2H3;2-4H,1H3,(H2,11,14)
InChIKeyMEGKSIFATSKXJU-UHFFFAOYSA-N
MW523.19 g/mol
LogP3.56
Rot. Bonds2

About 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate

4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate (PubChem CID 159541416) has the molecular formula C19H17Br2N5O3 and a molecular weight of 523.19 g/mol. Its IUPAC name is 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate.

Molecular Properties

Compound Name4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate
PubChem CID159541416
Molecular FormulaC19H17Br2N5O3
Molecular Weight523.19 g/mol
Exact Mass520.97
IUPAC Name4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2cnn(C)c2c1.Cn1ncc2c(Br)cc(C(N)=O)cc21
InChIInChI=1S/C10H9BrN2O2.C9H8BrN3O/c1-13-9-4-6(10(14)15-2)3-8(11)7(9)5-12-13;1-13-8-3-5(9(11)14)2-7(10)6(8)4-12-13/h3-5H,1-2H3;2-4H,1H3,(H2,11,14)
InChIKeyMEGKSIFATSKXJU-UHFFFAOYSA-N
XLogP3.56
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.19
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate?
The IUPAC name of 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate (CID 159541416) is 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate.
What is the SMILES notation for 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate?
The canonical SMILES for 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate is COC(=O)c1cc(Br)c2cnn(C)c2c1.Cn1ncc2c(Br)cc(C(N)=O)cc21.
What is the InChIKey of 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate?
The InChIKey is MEGKSIFATSKXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2.C9H8BrN3O/c1-13-9-4-6(10(14)15-2)3-8(11)7(9)5-12-13;1-13-8-3-5(9(11)14)2-7(10)6(8)4-12-13/h3-5H,1-2H3;2-4H,1H3,(H2,11,14).
What are the key properties of 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate?
4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate has a molecular weight of 523.19 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate is sourced from PubChem (CID 159541416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).