5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate

C52H46Br4N10O12 — CID 160520679

IUPAC5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(Br)cc12.COC(=O)c1nn(C2CCCCO2)c2ccc(Br)cc12.O=C(O)c1n[nH]c2ccc(Br)cc12.O=C(O)c1n[nH]c2ccccc12.O=C(O)c1nn(C2CCCCO2)c2ccc(Br)cc12
InChIInChI=1S/C14H15BrN2O3.C13H13BrN2O3.C9H7BrN2O2.C8H5BrN2O2.C8H6N2O2/c1-19-14(18)13-10-8-9(15)5-6-11(10)17(16-13)12-4-2-3-7-20-12;14-8-4-5-10-9(7-8)12(13(17)18)15-16(10)11-3-1-2-6-19-11;1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;11-8(12)7-5-3-1-2-4-6(5)9-10-7/h5-6,8,12H,2-4,7H2,1H3;4-5,7,11H,1-3,6H2,(H,17,18);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12)
InChIKeyQUFPJPLINUWTLT-UHFFFAOYSA-N
MW1322.61 g/mol
LogP11.88
Rot. Bonds7

About 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate

5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate (PubChem CID 160520679) has the molecular formula C52H46Br4N10O12 and a molecular weight of 1322.61 g/mol. Its IUPAC name is 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate.

Molecular Properties

Compound Name5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate
PubChem CID160520679
Molecular FormulaC52H46Br4N10O12
Molecular Weight1322.61 g/mol
Exact Mass1318.00
IUPAC Name5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(Br)cc12.COC(=O)c1nn(C2CCCCO2)c2ccc(Br)cc12.O=C(O)c1n[nH]c2ccc(Br)cc12.O=C(O)c1n[nH]c2ccccc12.O=C(O)c1nn(C2CCCCO2)c2ccc(Br)cc12
InChIInChI=1S/C14H15BrN2O3.C13H13BrN2O3.C9H7BrN2O2.C8H5BrN2O2.C8H6N2O2/c1-19-14(18)13-10-8-9(15)5-6-11(10)17(16-13)12-4-2-3-7-20-12;14-8-4-5-10-9(7-8)12(13(17)18)15-16(10)11-3-1-2-6-19-11;1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;11-8(12)7-5-3-1-2-4-6(5)9-10-7/h5-6,8,12H,2-4,7H2,1H3;4-5,7,11H,1-3,6H2,(H,17,18);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12)
InChIKeyQUFPJPLINUWTLT-UHFFFAOYSA-N
XLogP11.88
TPSA304.64 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.61
LogP ≤ 511.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate?
The IUPAC name of 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate (CID 160520679) is 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate.
What is the SMILES notation for 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate?
The canonical SMILES for 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate is COC(=O)c1n[nH]c2ccc(Br)cc12.COC(=O)c1nn(C2CCCCO2)c2ccc(Br)cc12.O=C(O)c1n[nH]c2ccc(Br)cc12.O=C(O)c1n[nH]c2ccccc12.O=C(O)c1nn(C2CCCCO2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate?
The InChIKey is QUFPJPLINUWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3.C13H13BrN2O3.C9H7BrN2O2.C8H5BrN2O2.C8H6N2O2/c1-19-14(18)13-10-8-9(15)5-6-11(10)17(16-13)12-4-2-3-7-20-12;14-8-4-5-10-9(7-8)12(13(17)18)15-16(10)11-3-1-2-6-19-11;1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;11-8(12)7-5-3-1-2-4-6(5)9-10-7/h5-6,8,12H,2-4,7H2,1H3;4-5,7,11H,1-3,6H2,(H,17,18);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12).
What are the key properties of 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate?
5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate has a molecular weight of 1322.61 g/mol, XLogP of 11.88, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-bromo-1-(oxan-2-yl)indazole-3-carboxylate is sourced from PubChem (CID 160520679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).