6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

C77H74Br3N19O11 — CID 157396683

IUPAC6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCC(C)Cn1nc(C(=O)C[C@@H]2CCN(C#N)C2)c2ccc(-c3cnn(C)c3)cc21.COC(=O)c1n[nH]c2cc(-c3cnn(C)c3)ccc12.COC(=O)c1n[nH]c2cc(Br)ccc12.COC(=O)c1nn(CC(C)C)c2cc(-c3cnn(C)c3)ccc12.O=C(O)c1n[nH]c2cc(Br)ccc12.O=C1Nc2cc(Br)ccc2C1=O
InChIInChI=1S/C22H26N6O.C17H20N4O2.C13H12N4O2.C9H7BrN2O2.C8H5BrN2O2.C8H4BrNO2/c1-15(2)11-28-20-9-17(18-10-24-26(3)13-18)4-5-19(20)22(25-28)21(29)8-16-6-7-27(12-16)14-23;1-11(2)9-21-15-7-12(13-8-18-20(3)10-13)5-6-14(15)16(19-21)17(22)23-4;1-17-7-9(6-14-17)8-3-4-10-11(5-8)15-16-12(10)13(18)19-2;1-14-9(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;9-4-1-2-5-6(3-4)10-8(12)7(5)11/h4-5,9-10,13,15-16H,6-8,11-12H2,1-3H3;5-8,10-11H,9H2,1-4H3;3-7H,1-2H3,(H,15,16);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);1-3H,(H,10,11,12)/t16-;;;;;/m0...../s1
InChIKeyBMQOAXBWPFOWPN-KVDBKFDSSA-N
MW1681.27 g/mol
LogP13.82
Rot. Bonds14

About 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (PubChem CID 157396683) has the molecular formula C77H74Br3N19O11 and a molecular weight of 1681.27 g/mol. Its IUPAC name is 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
PubChem CID157396683
Molecular FormulaC77H74Br3N19O11
Molecular Weight1681.27 g/mol
Exact Mass1677.34
IUPAC Name6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCC(C)Cn1nc(C(=O)C[C@@H]2CCN(C#N)C2)c2ccc(-c3cnn(C)c3)cc21.COC(=O)c1n[nH]c2cc(-c3cnn(C)c3)ccc12.COC(=O)c1n[nH]c2cc(Br)ccc12.COC(=O)c1nn(CC(C)C)c2cc(-c3cnn(C)c3)ccc12.O=C(O)c1n[nH]c2cc(Br)ccc12.O=C1Nc2cc(Br)ccc2C1=O
InChIInChI=1S/C22H26N6O.C17H20N4O2.C13H12N4O2.C9H7BrN2O2.C8H5BrN2O2.C8H4BrNO2/c1-15(2)11-28-20-9-17(18-10-24-26(3)13-18)4-5-19(20)22(25-28)21(29)8-16-6-7-27(12-16)14-23;1-11(2)9-21-15-7-12(13-8-18-20(3)10-13)5-6-14(15)16(19-21)17(22)23-4;1-17-7-9(6-14-17)8-3-4-10-11(5-8)15-16-12(10)13(18)19-2;1-14-9(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;9-4-1-2-5-6(3-4)10-8(12)7(5)11/h4-5,9-10,13,15-16H,6-8,11-12H2,1-3H3;5-8,10-11H,9H2,1-4H3;3-7H,1-2H3,(H,15,16);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);1-3H,(H,10,11,12)/t16-;;;;;/m0...../s1
InChIKeyBMQOAXBWPFOWPN-KVDBKFDSSA-N
XLogP13.82
TPSA381.61 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.27
LogP ≤ 513.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (CID 157396683) is 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is CC(C)Cn1nc(C(=O)C[C@@H]2CCN(C#N)C2)c2ccc(-c3cnn(C)c3)cc21.COC(=O)c1n[nH]c2cc(-c3cnn(C)c3)ccc12.COC(=O)c1n[nH]c2cc(Br)ccc12.COC(=O)c1nn(CC(C)C)c2cc(-c3cnn(C)c3)ccc12.O=C(O)c1n[nH]c2cc(Br)ccc12.O=C1Nc2cc(Br)ccc2C1=O.
What is the InChIKey of 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The InChIKey is BMQOAXBWPFOWPN-KVDBKFDSSA-N. The full InChI is InChI=1S/C22H26N6O.C17H20N4O2.C13H12N4O2.C9H7BrN2O2.C8H5BrN2O2.C8H4BrNO2/c1-15(2)11-28-20-9-17(18-10-24-26(3)13-18)4-5-19(20)22(25-28)21(29)8-16-6-7-27(12-16)14-23;1-11(2)9-21-15-7-12(13-8-18-20(3)10-13)5-6-14(15)16(19-21)17(22)23-4;1-17-7-9(6-14-17)8-3-4-10-11(5-8)15-16-12(10)13(18)19-2;1-14-9(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;9-4-1-2-5-6(3-4)10-8(12)7(5)11/h4-5,9-10,13,15-16H,6-8,11-12H2,1-3H3;5-8,10-11H,9H2,1-4H3;3-7H,1-2H3,(H,15,16);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);1-3H,(H,10,11,12)/t16-;;;;;/m0...../s1.
What are the key properties of 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile has a molecular weight of 1681.27 g/mol, XLogP of 13.82, 14 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 157396683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).