1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane

C56H46BF6IN10O8 — CID 162002024

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane
SMILESC.C.Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C=O)cc3)CC4)cc12.Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(I)cc3)CC4)cc12.O=Cc1ccccc1B(O)O
InChIInChI=1S/C27H18F3N5O3.C20H13F3IN5O2.C7H7BO3.2CH4/c28-27(29,30)24-20-11-12-34(17-7-5-15(6-8-17)19-4-2-1-3-16(19)14-36)26(37)23(20)35(32-24)18-9-10-22-21(13-18)25(31)33-38-22;21-20(22,23)17-13-7-8-28(11-3-1-10(24)2-4-11)19(30)16(13)29(26-17)12-5-6-15-14(9-12)18(25)27-31-15;9-5-6-3-1-2-4-7(6)8(10)11;;/h1-10,13-14H,11-12H2,(H2,31,33);1-6,9H,7-8H2,(H2,25,27);1-5,10-11H;2*1H4
InChIKeyYSIMVWSIHUUOSW-UHFFFAOYSA-N
MW1238.75 g/mol
LogP10.17
Rot. Bonds8

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane

1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane (PubChem CID 162002024) has the molecular formula C56H46BF6IN10O8 and a molecular weight of 1238.75 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane
PubChem CID162002024
Molecular FormulaC56H46BF6IN10O8
Molecular Weight1238.75 g/mol
Exact Mass1238.25
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane
SMILESC.C.Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C=O)cc3)CC4)cc12.Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(I)cc3)CC4)cc12.O=Cc1ccccc1B(O)O
InChIInChI=1S/C27H18F3N5O3.C20H13F3IN5O2.C7H7BO3.2CH4/c28-27(29,30)24-20-11-12-34(17-7-5-15(6-8-17)19-4-2-1-3-16(19)14-36)26(37)23(20)35(32-24)18-9-10-22-21(13-18)25(31)33-38-22;21-20(22,23)17-13-7-8-28(11-3-1-10(24)2-4-11)19(30)16(13)29(26-17)12-5-6-15-14(9-12)18(25)27-31-15;9-5-6-3-1-2-4-7(6)8(10)11;;/h1-10,13-14H,11-12H2,(H2,31,33);1-6,9H,7-8H2,(H2,25,27);1-5,10-11H;2*1H4
InChIKeyYSIMVWSIHUUOSW-UHFFFAOYSA-N
XLogP10.17
TPSA254.96 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.75
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane with MolForge

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Related Compounds

Bms 740808
CID 6914623
1-(3-amino-1,2-benzoxazol-5-yl)-N-(4-{2-[(dimethylamino)methyl]phenyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10143532
1-(3-amino-1,2-benzoxazol-5-yl)-7-(4-{2-[(dimethylamino)methyl]phenyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H,6H,7H,8H-pyrazolo[3,4-c]azepin-8-one
CID 20760215
1-(3-amino-1,2-benzoxazol-5-yl)-7-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-3-(trifluoromethyl)-1H,6H,7H,8H-pyrazolo[3,4-c]azepin-8-one
CID 20760216
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 22086973
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 22086976
1-(3-amino-1,2-benzoxazol-5-yl)-6-{4-[2-(morpholin-4-ylmethyl)phenyl]phenyl}-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 22086981
1-(3-amino-1,2-benzoxazol-5-yl)-6-{4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl}-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 22086982
1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-{4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 22086988
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]phenyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646154
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)phenyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646158
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}phenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646159

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane (CID 162002024) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane is C.C.Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C=O)cc3)CC4)cc12.Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(I)cc3)CC4)cc12.O=Cc1ccccc1B(O)O.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane?
The InChIKey is YSIMVWSIHUUOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N5O3.C20H13F3IN5O2.C7H7BO3.2CH4/c28-27(29,30)24-20-11-12-34(17-7-5-15(6-8-17)19-4-2-1-3-16(19)14-36)26(37)23(20)35(32-24)18-9-10-22-21(13-18)25(31)33-38-22;21-20(22,23)17-13-7-8-28(11-3-1-10(24)2-4-11)19(30)16(13)29(26-17)12-5-6-15-14(9-12)18(25)27-31-15;9-5-6-3-1-2-4-7(6)8(10)11;;/h1-10,13-14H,11-12H2,(H2,31,33);1-6,9H,7-8H2,(H2,25,27);1-5,10-11H;2*1H4.
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane?
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane has a molecular weight of 1238.75 g/mol, XLogP of 10.17, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-iodophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(2-formylphenyl)boronic acid;methane is sourced from PubChem (CID 162002024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).