5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid

C38H30BBrN8O4 — CID 157470513

IUPAC5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid
SMILESO=C(Nc1ccccc1)c1cc(-c2cccnc2)cc2cn[nH]c12.O=C(Nc1ccccc1)c1cc(Br)cc2cn[nH]c12.OB(O)c1cccnc1
InChIInChI=1S/C19H14N4O.C14H10BrN3O.C5H6BNO2/c24-19(22-16-6-2-1-3-7-16)17-10-14(13-5-4-8-20-11-13)9-15-12-21-23-18(15)17;15-10-6-9-8-16-18-13(9)12(7-10)14(19)17-11-4-2-1-3-5-11;8-6(9)5-2-1-3-7-4-5/h1-12H,(H,21,23)(H,22,24);1-8H,(H,16,18)(H,17,19);1-4,8-9H
InChIKeyBUZAJCXQWUJSFS-UHFFFAOYSA-N
MW753.43 g/mol
LogP6.22
Rot. Bonds6

About 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid

5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid (PubChem CID 157470513) has the molecular formula C38H30BBrN8O4 and a molecular weight of 753.43 g/mol. Its IUPAC name is 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid
PubChem CID157470513
Molecular FormulaC38H30BBrN8O4
Molecular Weight753.43 g/mol
Exact Mass752.17
IUPAC Name5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid
SMILESO=C(Nc1ccccc1)c1cc(-c2cccnc2)cc2cn[nH]c12.O=C(Nc1ccccc1)c1cc(Br)cc2cn[nH]c12.OB(O)c1cccnc1
InChIInChI=1S/C19H14N4O.C14H10BrN3O.C5H6BNO2/c24-19(22-16-6-2-1-3-7-16)17-10-14(13-5-4-8-20-11-13)9-15-12-21-23-18(15)17;15-10-6-9-8-16-18-13(9)12(7-10)14(19)17-11-4-2-1-3-5-11;8-6(9)5-2-1-3-7-4-5/h1-12H,(H,21,23)(H,22,24);1-8H,(H,16,18)(H,17,19);1-4,8-9H
InChIKeyBUZAJCXQWUJSFS-UHFFFAOYSA-N
XLogP6.22
TPSA181.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.43
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-1H-indole-3-carbaldehyde 2-nitrophenylhydrazone hemihydrate
CID 139067972
2-[2-(1H-indazol-5-yl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 60117886
2-(5-bromo-2H-indazol-3-yl)-N-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 67309642
5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide
CID 157394753
2-[(2-bromo-4-pyridinyl)methylamino]-N-(1-methylindazol-5-yl)benzamide;2-[(2-bromo-4-pyridinyl)methylamino]-N-(2-methylindazol-5-yl)benzamide
CID 157563790
2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide
CID 158238048
N-(5-bromo-1H-indol-6-yl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-N-(5-phenyl-1H-indol-6-yl)-1H-quinoline-3-carboxamide
CID 158331307
N-(5-bromo-1H-indol-6-yl)-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-(5-phenyl-1H-indol-6-yl)-1H-quinoline-3-carboxamide
CID 158452043
tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide
CID 158459976
3-bromo-N-(3-methylphenyl)benzamide;N-[(3-bromophenyl)methyl]-3-methylaniline;1-ethylpyrrolidine;5-methyl-1H-indazole;6-methyl-1H-indazole;N-(3-methylphenyl)cyclopentanecarboxamide;5-methylquinoline
CID 158530090
6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid
CID 158616910
3-bromo-N-methyl-N-(4-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;methane;[4-(methylcarbamoyl)phenyl]boronic acid;N-methyl-3-[4-(methylcarbamoyl)phenyl]-N-(4-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide
CID 158913097

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid?
The IUPAC name of 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid (CID 157470513) is 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid.
What is the SMILES notation for 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid?
The canonical SMILES for 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid is O=C(Nc1ccccc1)c1cc(-c2cccnc2)cc2cn[nH]c12.O=C(Nc1ccccc1)c1cc(Br)cc2cn[nH]c12.OB(O)c1cccnc1.
What is the InChIKey of 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid?
The InChIKey is BUZAJCXQWUJSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O.C14H10BrN3O.C5H6BNO2/c24-19(22-16-6-2-1-3-7-16)17-10-14(13-5-4-8-20-11-13)9-15-12-21-23-18(15)17;15-10-6-9-8-16-18-13(9)12(7-10)14(19)17-11-4-2-1-3-5-11;8-6(9)5-2-1-3-7-4-5/h1-12H,(H,21,23)(H,22,24);1-8H,(H,16,18)(H,17,19);1-4,8-9H.
What are the key properties of 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid?
5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid has a molecular weight of 753.43 g/mol, XLogP of 6.22, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide;pyridin-3-ylboronic acid is sourced from PubChem (CID 157470513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).