5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C69H76BBr2N17O12 — CID 157300210

IUPAC5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.CNc1ccc(OC)cc1N.CNc1ccc(OC)cc1[N+](=O)[O-].COc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2c(c1)nc(-c1cncc(-c3cn[nH]c3)c1)n2C.COc1ccc2c(c1)nc(-c1cncc(Br)c1)n2C.O=Cc1cncc(Br)c1
InChIInChI=1S/C17H15N5O.C14H12BrN3O.C9H15BN2O2.C8H10N2O3.C8H12N2O.C7H8N2O3.C6H4BrNO/c1-22-16-4-3-14(23-2)6-15(16)21-17(22)12-5-11(7-18-8-12)13-9-19-20-10-13;1-18-13-4-3-11(19-2)6-12(13)17-14(18)9-5-10(15)8-16-7-9;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-9-7-4-3-6(13-2)5-8(7)10(11)12;1-10-8-4-3-6(11-2)5-7(8)9;1-12-5-2-3-6(8)7(4-5)9(10)11;7-6-1-5(4-9)2-8-3-6/h3-10H,1-2H3,(H,19,20);3-8H,1-2H3;5-6H,1-4H3,(H,11,12);3-5,9H,1-2H3;3-5,10H,9H2,1-2H3;2-4H,8H2,1H3;1-4H
InChIKeyBBURWODWPKXIKN-UHFFFAOYSA-N
MW1506.09 g/mol
LogP12.96
Rot. Bonds14

About 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 157300210) has the molecular formula C69H76BBr2N17O12 and a molecular weight of 1506.09 g/mol. Its IUPAC name is 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID157300210
Molecular FormulaC69H76BBr2N17O12
Molecular Weight1506.09 g/mol
Exact Mass1503.43
IUPAC Name5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.CNc1ccc(OC)cc1N.CNc1ccc(OC)cc1[N+](=O)[O-].COc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2c(c1)nc(-c1cncc(-c3cn[nH]c3)c1)n2C.COc1ccc2c(c1)nc(-c1cncc(Br)c1)n2C.O=Cc1cncc(Br)c1
InChIInChI=1S/C17H15N5O.C14H12BrN3O.C9H15BN2O2.C8H10N2O3.C8H12N2O.C7H8N2O3.C6H4BrNO/c1-22-16-4-3-14(23-2)6-15(16)21-17(22)12-5-11(7-18-8-12)13-9-19-20-10-13;1-18-13-4-3-11(19-2)6-12(13)17-14(18)9-5-10(15)8-16-7-9;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-9-7-4-3-6(13-2)5-8(7)10(11)12;1-10-8-4-3-6(11-2)5-7(8)9;1-12-5-2-3-6(8)7(4-5)9(10)11;7-6-1-5(4-9)2-8-3-6/h3-10H,1-2H3,(H,19,20);3-8H,1-2H3;5-6H,1-4H3,(H,11,12);3-5,9H,1-2H3;3-5,10H,9H2,1-2H3;2-4H,8H2,1H3;1-4H
InChIKeyBBURWODWPKXIKN-UHFFFAOYSA-N
XLogP12.96
TPSA375.73 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001506.09
LogP ≤ 512.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-bromopyridine-3-carbaldehyde;2-[[4-ethenyl-3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[(E)-2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde
CID 157324505
[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methanol;[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methanol;3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;bis((5-bromo-4-methyl-3-pyridinyl)methanol)
CID 161043505
4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde
CID 161285612

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 157300210) is 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.CNc1ccc(OC)cc1N.CNc1ccc(OC)cc1[N+](=O)[O-].COc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2c(c1)nc(-c1cncc(-c3cn[nH]c3)c1)n2C.COc1ccc2c(c1)nc(-c1cncc(Br)c1)n2C.O=Cc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is BBURWODWPKXIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O.C14H12BrN3O.C9H15BN2O2.C8H10N2O3.C8H12N2O.C7H8N2O3.C6H4BrNO/c1-22-16-4-3-14(23-2)6-15(16)21-17(22)12-5-11(7-18-8-12)13-9-19-20-10-13;1-18-13-4-3-11(19-2)6-12(13)17-14(18)9-5-10(15)8-16-7-9;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-9-7-4-3-6(13-2)5-8(7)10(11)12;1-10-8-4-3-6(11-2)5-7(8)9;1-12-5-2-3-6(8)7(4-5)9(10)11;7-6-1-5(4-9)2-8-3-6/h3-10H,1-2H3,(H,19,20);3-8H,1-2H3;5-6H,1-4H3,(H,11,12);3-5,9H,1-2H3;3-5,10H,9H2,1-2H3;2-4H,8H2,1H3;1-4H.
What are the key properties of 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1506.09 g/mol, XLogP of 12.96, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 157300210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).