5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C67H69BBrN11O7 — CID 157306213

IUPAC5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC.C.C=CC(=O)Nc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(C)nn3Cc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H22N4O2.C17H15N3O.C15H14BrN3O.C9H10BNO3.2CH4/c1-4-23(29)26-20-7-5-6-18(12-20)19-13-22-16(2)27-28(24(22)25-14-19)15-17-8-10-21(30-3)11-9-17;1-3-17(21)20-14-6-4-5-12(7-14)13-8-15-11(2)18-10-16(15)19-9-13;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;;/h4-14H,1,15H2,2-3H3,(H,26,29);3-9H,1,10H2,2H3,(H,20,21);3-8H,9H2,1-2H3;2-6,13-14H,1H2,(H,11,12);2*1H4
InChIKeyBCMUDSMCSJPRES-UHFFFAOYSA-N
MW1231.07 g/mol
LogP12.11
Rot. Bonds15

About 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 157306213) has the molecular formula C67H69BBrN11O7 and a molecular weight of 1231.07 g/mol. Its IUPAC name is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID157306213
Molecular FormulaC67H69BBrN11O7
Molecular Weight1231.07 g/mol
Exact Mass1229.47
IUPAC Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC.C.C=CC(=O)Nc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(C)nn3Cc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H22N4O2.C17H15N3O.C15H14BrN3O.C9H10BNO3.2CH4/c1-4-23(29)26-20-7-5-6-18(12-20)19-13-22-16(2)27-28(24(22)25-14-19)15-17-8-10-21(30-3)11-9-17;1-3-17(21)20-14-6-4-5-12(7-14)13-8-15-11(2)18-10-16(15)19-9-13;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;;/h4-14H,1,15H2,2-3H3,(H,26,29);3-9H,1,10H2,2H3,(H,20,21);3-8H,9H2,1-2H3;2-6,13-14H,1H2,(H,11,12);2*1H4
InChIKeyBCMUDSMCSJPRES-UHFFFAOYSA-N
XLogP12.11
TPSA232.89 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.07
LogP ≤ 512.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid with MolForge

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Related Compounds

N-[3-[3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-ethylmethanimidamide
CID 68273050
2-[3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N'-methanimidoyl-2-oxoethanimidamide
CID 144226034
2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-(5-amino-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide;5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine;3-bromo-7H-pyrrolo[3,4-b]pyridin-5-amine
CID 160802014
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485132
N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide
CID 58223288
1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 58223289
3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 58223316
N-(3-(1-(4-methoxybenzyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl)acrylamide
CID 68388524
tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68757874
(Z)-tert-butyl 4-(1-(4-methoxybenzyl)-3-(2-(1-(4-methoxybenzyl)-1H-pyrazol-4-yl)vinyl)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate
CID 68757876
Tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68757877
4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
CID 68763082

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 157306213) is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is C.C.C=CC(=O)Nc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(C)nn3Cc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is BCMUDSMCSJPRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.C17H15N3O.C15H14BrN3O.C9H10BNO3.2CH4/c1-4-23(29)26-20-7-5-6-18(12-20)19-13-22-16(2)27-28(24(22)25-14-19)15-17-8-10-21(30-3)11-9-17;1-3-17(21)20-14-6-4-5-12(7-14)13-8-15-11(2)18-10-16(15)19-9-13;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;;/h4-14H,1,15H2,2-3H3,(H,26,29);3-9H,1,10H2,2H3,(H,20,21);3-8H,9H2,1-2H3;2-6,13-14H,1H2,(H,11,12);2*1H4.
What are the key properties of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 1231.07 g/mol, XLogP of 12.11, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 157306213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).