methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C38H42BF3N10O7S — CID 160762347

IUPACmethane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC.COc1cnc2[nH]c3cnc(-c4cnn(C)c4)cc3c2c1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H13N5O.C12H8F3N3O4S.C10H17BN2O2.CH4/c1-20-8-9(5-18-20)13-4-11-12-3-10(21-2)6-17-15(12)19-14(11)7-16-13;1-21-6-2-8-7-3-10(22-23(19,20)12(13,14)15)16-5-9(7)18-11(8)17-4-6;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;/h3-8H,1-2H3,(H,17,19);2-5H,1H3,(H,17,18);6-7H,1-5H3;1H4
InChIKeyRYFPKNRYEFCTOH-UHFFFAOYSA-N
MW850.69 g/mol
LogP6.22
Rot. Bonds6

About methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160762347) has the molecular formula C38H42BF3N10O7S and a molecular weight of 850.69 g/mol. Its IUPAC name is methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Namemethane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160762347
Molecular FormulaC38H42BF3N10O7S
Molecular Weight850.69 g/mol
Exact Mass850.30
IUPAC Namemethane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC.COc1cnc2[nH]c3cnc(-c4cnn(C)c4)cc3c2c1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H13N5O.C12H8F3N3O4S.C10H17BN2O2.CH4/c1-20-8-9(5-18-20)13-4-11-12-3-10(21-2)6-17-15(12)19-14(11)7-16-13;1-21-6-2-8-7-3-10(22-23(19,20)12(13,14)15)16-5-9(7)18-11(8)17-4-6;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;/h3-8H,1-2H3,(H,17,19);2-5H,1H3,(H,17,18);6-7H,1-5H3;1H4
InChIKeyRYFPKNRYEFCTOH-UHFFFAOYSA-N
XLogP6.22
TPSA199.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.69
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

US10544143, Example 573
CID 138686751
3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137038732
2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine
CID 137042007
US10544143, Example 135
CID 138686560
US10544143, Example 116
CID 138686584
US10544143, Example 134
CID 138686271
US10544143, Example 129
CID 138686565
US11912703, Example 388
CID 147721475
US11912703, Example 383
CID 153246359
US11912703, Example 451
CID 155226218
7-(3-fluoro-5-methoxyphenyl)-2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridin-7-yl]-3H-imidazo[4,5-c]pyridine
CID 126521312
N-[[5-(6-methylpyridin-2-yl)-4-[2-[[4-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]-2-(trifluoromethoxy)aniline
CID 132035366

Frequently Asked Questions

What is the IUPAC name of methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160762347) is methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.COc1cnc2[nH]c3cnc(-c4cnn(C)c4)cc3c2c1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RYFPKNRYEFCTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O.C12H8F3N3O4S.C10H17BN2O2.CH4/c1-20-8-9(5-18-20)13-4-11-12-3-10(21-2)6-17-15(12)19-14(11)7-16-13;1-21-6-2-8-7-3-10(22-23(19,20)12(13,14)15)16-5-9(7)18-11(8)17-4-6;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;/h3-8H,1-2H3,(H,17,19);2-5H,1H3,(H,17,18);6-7H,1-5H3;1H4.
What are the key properties of methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 850.69 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;12-methoxy-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160762347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).