1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid

C59H58BN9O2 — CID 162245378

IUPAC1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid
SMILESC.C.Cc1ccc2c(c1)c(-c1ccccc1)nn2C.Cn1nc(-c2ccccc2)c2cc(-c3ccncc3)ccc21.OB(O)c1ccncc1.[H][H].c1ccc(-c2n[nH]c3ccc(-c4ccncc4)cc23)cc1
InChIInChI=1S/C19H15N3.C18H13N3.C15H14N2.C5H6BNO2.2CH4.H2/c1-22-18-8-7-16(14-9-11-20-12-10-14)13-17(18)19(21-22)15-5-3-2-4-6-15;1-2-4-14(5-3-1)18-16-12-15(6-7-17(16)20-21-18)13-8-10-19-11-9-13;1-11-8-9-14-13(10-11)15(16-17(14)2)12-6-4-3-5-7-12;8-6(9)5-1-3-7-4-2-5;;;/h2-13H,1H3;1-12H,(H,20,21);3-10H,1-2H3;1-4,8-9H;2*1H4;1H
InChIKeyZXGNURNPRUQXOO-UHFFFAOYSA-N
MW935.99 g/mol
LogP12.42
Rot. Bonds6

About 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid

1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid (PubChem CID 162245378) has the molecular formula C59H58BN9O2 and a molecular weight of 935.99 g/mol. Its IUPAC name is 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid
PubChem CID162245378
Molecular FormulaC59H58BN9O2
Molecular Weight935.99 g/mol
Exact Mass935.48
IUPAC Name1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid
SMILESC.C.Cc1ccc2c(c1)c(-c1ccccc1)nn2C.Cn1nc(-c2ccccc2)c2cc(-c3ccncc3)ccc21.OB(O)c1ccncc1.[H][H].c1ccc(-c2n[nH]c3ccc(-c4ccncc4)cc23)cc1
InChIInChI=1S/C19H15N3.C18H13N3.C15H14N2.C5H6BNO2.2CH4.H2/c1-22-18-8-7-16(14-9-11-20-12-10-14)13-17(18)19(21-22)15-5-3-2-4-6-15;1-2-4-14(5-3-1)18-16-12-15(6-7-17(16)20-21-18)13-8-10-19-11-9-13;1-11-8-9-14-13(10-11)15(16-17(14)2)12-6-4-3-5-7-12;8-6(9)5-1-3-7-4-2-5;;;/h2-13H,1H3;1-12H,(H,20,21);3-10H,1-2H3;1-4,8-9H;2*1H4;1H
InChIKeyZXGNURNPRUQXOO-UHFFFAOYSA-N
XLogP12.42
TPSA143.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.99
LogP ≤ 512.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-1-yl)-1H-indazole
CID 135559066
5-(pyridin-4-yl)-6-(pyrrolidin-1-yl)-3-styryl-1H-indazole
CID 46886344
2-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyridin-4-amine
CID 118959991
5-(3-pyridinyl)-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-Indazole
CID 137088071
4-pyridin-3-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-c]pyridine
CID 137116773
3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137034241
3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137087962
1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 137088047
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazole
CID 137088328
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-1H-indazole
CID 137088429
N-[[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137114043
5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137114111

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid?
The IUPAC name of 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid (CID 162245378) is 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid.
What is the SMILES notation for 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid?
The canonical SMILES for 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid is C.C.Cc1ccc2c(c1)c(-c1ccccc1)nn2C.Cn1nc(-c2ccccc2)c2cc(-c3ccncc3)ccc21.OB(O)c1ccncc1.[H][H].c1ccc(-c2n[nH]c3ccc(-c4ccncc4)cc23)cc1.
What is the InChIKey of 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid?
The InChIKey is ZXGNURNPRUQXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3.C18H13N3.C15H14N2.C5H6BNO2.2CH4.H2/c1-22-18-8-7-16(14-9-11-20-12-10-14)13-17(18)19(21-22)15-5-3-2-4-6-15;1-2-4-14(5-3-1)18-16-12-15(6-7-17(16)20-21-18)13-8-10-19-11-9-13;1-11-8-9-14-13(10-11)15(16-17(14)2)12-6-4-3-5-7-12;8-6(9)5-1-3-7-4-2-5;;;/h2-13H,1H3;1-12H,(H,20,21);3-10H,1-2H3;1-4,8-9H;2*1H4;1H.
What are the key properties of 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid?
1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid has a molecular weight of 935.99 g/mol, XLogP of 12.42, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid is sourced from PubChem (CID 162245378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).