7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine

C67H80BBrN12O8 — CID 159239626

IUPAC7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
SMILESC.C.CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)n1.COCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)c1.COCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)c1
InChIInChI=1S/C27H26N6O2.C24H23BrN4O2.C14H23BN2O4.2CH4/c1-34-17-18-5-4-6-19(11-18)27-22(16-33(32-27)26-7-2-3-10-35-26)23-8-9-24-25(31-23)12-20(13-28-24)21-14-29-30-15-21;1-30-15-16-5-4-6-17(11-16)24-19(14-29(28-24)23-7-2-3-10-31-23)20-8-9-21-22(27-20)12-18(25)13-26-21;1-12(2,3)19-11(18)17-9-8-10(16-17)15-20-13(4,5)14(6,7)21-15;;/h4-6,8-9,11-16,26H,2-3,7,10,17H2,1H3,(H,29,30);4-6,8-9,11-14,23H,2-3,7,10,15H2,1H3;8-9H,1-7H3;2*1H4
InChIKeyKTXKZFURYINBDC-UHFFFAOYSA-N
MW1272.17 g/mol
LogP14.40
Rot. Bonds12

About 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine

7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine (PubChem CID 159239626) has the molecular formula C67H80BBrN12O8 and a molecular weight of 1272.17 g/mol. Its IUPAC name is 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine.

Molecular Properties

Compound Name7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
PubChem CID159239626
Molecular FormulaC67H80BBrN12O8
Molecular Weight1272.17 g/mol
Exact Mass1270.55
IUPAC Name7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
SMILESC.C.CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)n1.COCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)c1.COCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)c1
InChIInChI=1S/C27H26N6O2.C24H23BrN4O2.C14H23BN2O4.2CH4/c1-34-17-18-5-4-6-19(11-18)27-22(16-33(32-27)26-7-2-3-10-35-26)23-8-9-24-25(31-23)12-20(13-28-24)21-14-29-30-15-21;1-30-15-16-5-4-6-17(11-16)24-19(14-29(28-24)23-7-2-3-10-31-23)20-8-9-21-22(27-20)12-18(25)13-26-21;1-12(2,3)19-11(18)17-9-8-10(16-17)15-20-13(4,5)14(6,7)21-15;;/h4-6,8-9,11-16,26H,2-3,7,10,17H2,1H3,(H,29,30);4-6,8-9,11-14,23H,2-3,7,10,15H2,1H3;8-9H,1-7H3;2*1H4
InChIKeyKTXKZFURYINBDC-UHFFFAOYSA-N
XLogP14.40
TPSA215.38 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.17
LogP ≤ 514.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine with MolForge

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Related Compounds

7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
CID 159250039
sodium;7-bromo-2-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-1,5-naphthyridine;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;N-methyl-2-[4-[6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethanamine;azide
CID 160094885
6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160571423
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine;trans-(1R,2R)-2-[4-[6-[5-(5-fluoro-6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
CID 161135987
tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline
CID 161204438
7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
CID 161651846

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine?
The IUPAC name of 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine (CID 159239626) is 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine.
What is the SMILES notation for 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine?
The canonical SMILES for 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine is C.C.CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)n1.COCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)c1.COCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)c1.
What is the InChIKey of 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine?
The InChIKey is KTXKZFURYINBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2.C24H23BrN4O2.C14H23BN2O4.2CH4/c1-34-17-18-5-4-6-19(11-18)27-22(16-33(32-27)26-7-2-3-10-35-26)23-8-9-24-25(31-23)12-20(13-28-24)21-14-29-30-15-21;1-30-15-16-5-4-6-17(11-16)24-19(14-29(28-24)23-7-2-3-10-31-23)20-8-9-21-22(27-20)12-18(25)13-26-21;1-12(2,3)19-11(18)17-9-8-10(16-17)15-20-13(4,5)14(6,7)21-15;;/h4-6,8-9,11-16,26H,2-3,7,10,17H2,1H3,(H,29,30);4-6,8-9,11-14,23H,2-3,7,10,15H2,1H3;8-9H,1-7H3;2*1H4.
What are the key properties of 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine?
7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine has a molecular weight of 1272.17 g/mol, XLogP of 14.40, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane;2-[3-[3-(methoxymethyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine is sourced from PubChem (CID 159239626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).