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

C78H96BBrN24O8 — CID 165013759

IUPAC3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide)
SMILESCC(C)n1ccc(Br)n1.COC(=O)c1cc(-c2ccn(C(C)C)n2)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-c1ccn(C(C)C)n1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccn(C(C)C)n1
InChIInChI=1S/2C22H25N9O.C14H20BNO4.C14H17N3O2.C6H9BrN2/c2*1-13(2)30-10-9-17(27-30)16-11-19(23-12-15(16)5)22(32)25-20-8-6-7-18(24-20)21-26-28-29-31(21)14(3)4;1-9-8-16-11(12(17)18-6)7-10(9)15-19-13(2,3)14(4,5)20-15;1-9(2)17-6-5-12(16-17)11-7-13(14(18)19-4)15-8-10(11)3;1-5(2)9-4-3-6(7)8-9/h2*6-14H,1-5H3,(H,24,25,32);7-8H,1-6H3;5-9H,1-4H3;3-5H,1-2H3
InChIKeyKCCHVAGUJZENRY-UHFFFAOYSA-N
MW1588.50 g/mol
LogP13.76
Rot. Bonds18

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

3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide) (PubChem CID 165013759) has the molecular formula C78H96BBrN24O8 and a molecular weight of 1588.50 g/mol. Its IUPAC name is 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide).

Molecular Properties

Compound Name3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide)
PubChem CID165013759
Molecular FormulaC78H96BBrN24O8
Molecular Weight1588.50 g/mol
Exact Mass1586.71
IUPAC Name3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide)
SMILESCC(C)n1ccc(Br)n1.COC(=O)c1cc(-c2ccn(C(C)C)n2)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-c1ccn(C(C)C)n1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccn(C(C)C)n1
InChIInChI=1S/2C22H25N9O.C14H20BNO4.C14H17N3O2.C6H9BrN2/c2*1-13(2)30-10-9-17(27-30)16-11-19(23-12-15(16)5)22(32)25-20-8-6-7-18(24-20)21-26-28-29-31(21)14(3)4;1-9-8-16-11(12(17)18-6)7-10(9)15-19-13(2,3)14(4,5)20-15;1-9(2)17-6-5-12(16-17)11-7-13(14(18)19-4)15-8-10(11)3;1-5(2)9-4-3-6(7)8-9/h2*6-14H,1-5H3,(H,24,25,32);7-8H,1-6H3;5-9H,1-4H3;3-5H,1-2H3
InChIKeyKCCHVAGUJZENRY-UHFFFAOYSA-N
XLogP13.76
TPSA365.08 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.50
LogP ≤ 513.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide) 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
3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 157543010
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
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
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
tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate;1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159015802
azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride
CID 159044842
potassium;2-amino-N'-butanoyl-7-[2-(dimethylamino)pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbohydrazide;bis(2-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbohydrazide);ethanol;ethyl 2-amino-7-bromo-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;ethyl 2-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;ethyl 2-amino-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;hydrazine;acetate
CID 159358508
4-bromo-1-propan-2-ylimidazole;methyl 5-methyl-4-(1-propan-2-ylimidazol-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-(1-propan-2-ylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 160040265

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide)?
The IUPAC name of 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide) (CID 165013759) is 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide).
What is the SMILES notation for 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide)?
The canonical SMILES for 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide) is CC(C)n1ccc(Br)n1.COC(=O)c1cc(-c2ccn(C(C)C)n2)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-c1ccn(C(C)C)n1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccn(C(C)C)n1.
What is the InChIKey of 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide)?
The InChIKey is KCCHVAGUJZENRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25N9O.C14H20BNO4.C14H17N3O2.C6H9BrN2/c2*1-13(2)30-10-9-17(27-30)16-11-19(23-12-15(16)5)22(32)25-20-8-6-7-18(24-20)21-26-28-29-31(21)14(3)4;1-9-8-16-11(12(17)18-6)7-10(9)15-19-13(2,3)14(4,5)20-15;1-9(2)17-6-5-12(16-17)11-7-13(14(18)19-4)15-8-10(11)3;1-5(2)9-4-3-6(7)8-9/h2*6-14H,1-5H3,(H,24,25,32);7-8H,1-6H3;5-9H,1-4H3;3-5H,1-2H3.
What are the key properties of 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide)?
3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide) has a molecular weight of 1588.50 g/mol, XLogP of 13.76, 18 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-propan-2-ylpyrazole;methyl 5-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyridine-2-carboxylate;methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;bis(5-methyl-4-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide) is sourced from PubChem (CID 165013759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).