6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen

C17H18Br2N4O4 — CID 159296138

IUPAC6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
SMILESCOC(=O)c1n[nH]c2cc(Br)ccc12.O=C(O)c1n[nH]c2cc(Br)ccc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C9H7BrN2O2.C8H5BrN2O2.3H2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;9-4-1-2-5-6(3-4)10-11-7(5)8(12)13;;;/h2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);3*1H
InChIKeyLATAMARYHZQEAE-UHFFFAOYSA-N
MW502.16 g/mol
LogP4.87
Rot. Bonds2

About 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen

6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen (PubChem CID 159296138) has the molecular formula C17H18Br2N4O4 and a molecular weight of 502.16 g/mol. Its IUPAC name is 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
PubChem CID159296138
Molecular FormulaC17H18Br2N4O4
Molecular Weight502.16 g/mol
Exact Mass499.97
IUPAC Name6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
SMILESCOC(=O)c1n[nH]c2cc(Br)ccc12.O=C(O)c1n[nH]c2cc(Br)ccc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C9H7BrN2O2.C8H5BrN2O2.3H2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;9-4-1-2-5-6(3-4)10-11-7(5)8(12)13;;;/h2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);3*1H
InChIKeyLATAMARYHZQEAE-UHFFFAOYSA-N
XLogP4.87
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.16
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(dimethylamino)-1H-indazole-3-carboxylate
CID 174716841
methyl 6-isocyano-1H-indazole-3-carboxylate
CID 123684717
6-bromo-1H-indazole-3-carbohydrazide
CID 130118976
6-methylsulfonyl-1H-indazole-3-carboxylic acid
CID 170653132
6-phenyl-1H-indazole-3-carboxylic acid
CID 74892779
methyl 3-carbamoyl-1H-indazole-6-carboxylate
CID 166522746
6-(4-iodophenyl)-1H-indazole-3-carboxylic acid
CID 70882113
2-[(6-bromo-1H-indazol-3-yl)oxy]acetic acid
CID 84712811
3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate
CID 157245347
5-bromo-1H-indazole-3-carboxylate
CID 7157357
methyl 5-(4-aminophenyl)-1H-indazole-3-carboxylate
CID 46235776
6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate
CID 159968381

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen?
The IUPAC name of 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen (CID 159296138) is 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen.
What is the SMILES notation for 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen?
The canonical SMILES for 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen is COC(=O)c1n[nH]c2cc(Br)ccc12.O=C(O)c1n[nH]c2cc(Br)ccc12.[H][H].[H][H].[H][H].
What is the InChIKey of 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen?
The InChIKey is LATAMARYHZQEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2.C8H5BrN2O2.3H2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;9-4-1-2-5-6(3-4)10-11-7(5)8(12)13;;;/h2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);3*1H.
What are the key properties of 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen?
6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen has a molecular weight of 502.16 g/mol, XLogP of 4.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen is sourced from PubChem (CID 159296138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).