4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C70H80BBrN24O8 — CID 165041876

IUPAC4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(C)c2)c(C)cn1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cn1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C)c1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C)c1.Cn1cc(Br)cn1
InChIInChI=1S/2C20H21N9O.C14H20BNO4.C12H13N3O2.C4H5BrN2/c2*1-12(2)29-19(25-26-27-29)16-6-5-7-18(23-16)24-20(30)17-8-15(13(3)9-21-17)14-10-22-28(4)11-14;1-9-8-16-11(12(17)18-6)7-10(9)15-19-13(2,3)14(4,5)20-15;1-8-5-13-11(12(16)17-3)4-10(8)9-6-14-15(2)7-9;1-7-3-4(5)2-6-7/h2*5-12H,1-4H3,(H,23,24,30);7-8H,1-6H3;4-7H,1-3H3;2-3H,1H3
InChIKeyOGIIKAFQJJKTET-UHFFFAOYSA-N
MW1476.29 g/mol
LogP9.58
Rot. Bonds14

About 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 165041876) has the molecular formula C70H80BBrN24O8 and a molecular weight of 1476.29 g/mol. Its IUPAC name is 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID165041876
Molecular FormulaC70H80BBrN24O8
Molecular Weight1476.29 g/mol
Exact Mass1474.59
IUPAC Name4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(C)c2)c(C)cn1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cn1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C)c1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C)c1.Cn1cc(Br)cn1
InChIInChI=1S/2C20H21N9O.C14H20BNO4.C12H13N3O2.C4H5BrN2/c2*1-12(2)29-19(25-26-27-29)16-6-5-7-18(23-16)24-20(30)17-8-15(13(3)9-21-17)14-10-22-28(4)11-14;1-9-8-16-11(12(17)18-6)7-10(9)15-19-13(2,3)14(4,5)20-15;1-8-5-13-11(12(16)17-3)4-10(8)9-6-14-15(2)7-9;1-7-3-4(5)2-6-7/h2*5-12H,1-4H3,(H,23,24,30);7-8H,1-6H3;4-7H,1-3H3;2-3H,1H3
InChIKeyOGIIKAFQJJKTET-UHFFFAOYSA-N
XLogP9.58
TPSA365.08 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.29
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate with MolForge

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Related Compounds

5-bromo-3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]pyridine-2-carboxamide;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide;(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157095905
5-bromo-3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]pyridine-2-carboxamide;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide;(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157169396
4-(1-cyclopropylpyrazol-4-yl)-5-(difluoromethyl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide;methyl 4-chloro-5-(difluoromethyl)pyridine-2-carboxylate;methyl 4-(1-cyclopropylpyrazol-4-yl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 157644637
4-(1-cyclopropylpyrazol-4-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide;2-[5-[6-[[4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylic acid
CID 157777646
4-bromo-2-methyl-1,3-thiazole;methyl 5-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-methyl-4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 157886671
2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl acetate;4-(1-cyclopropylpyrazol-4-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide;2-[5-[6-[[4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylic acid;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylate
CID 158152186
4-(1-cyclopropylpyrazol-4-yl)-5-methyl-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]pyridine-2-carboxamide;4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylic acid;6-(5-propan-2-yltetrazol-1-yl)pyridin-2-amine
CID 158191845
sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide
CID 158260998
ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 158564302
Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol
CID 158568738
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane
CID 158629389
4-(1-cyclopropylpyrazol-4-yl)-5-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylate;ethyl 4,5-dimethylpyridine-2-carboxylate;ethyl 5-methyl-4-oxo-1H-pyridine-2-carboxylate;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
CID 158768882

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 165041876) is 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is COC(=O)c1cc(-c2cnn(C)c2)c(C)cn1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cn1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C)c1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C)c1.Cn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is OGIIKAFQJJKTET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21N9O.C14H20BNO4.C12H13N3O2.C4H5BrN2/c2*1-12(2)29-19(25-26-27-29)16-6-5-7-18(23-16)24-20(30)17-8-15(13(3)9-21-17)14-10-22-28(4)11-14;1-9-8-16-11(12(17)18-6)7-10(9)15-19-13(2,3)14(4,5)20-15;1-8-5-13-11(12(16)17-3)4-10(8)9-6-14-15(2)7-9;1-7-3-4(5)2-6-7/h2*5-12H,1-4H3,(H,23,24,30);7-8H,1-6H3;4-7H,1-3H3;2-3H,1H3.
What are the key properties of 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 1476.29 g/mol, XLogP of 9.58, 14 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylpyrazole;methyl 5-methyl-4-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 165041876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).