3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid

C70H83BrN12O9 — CID 176530745

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid
SMILESBrCCc1ccccc1.COC(=O)c1cn[nH]c1C.Cc1c(C(=O)O)cnn1CCc1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cnn(CCc3ccccc3)c2C)c(=O)[nH]1.Cc1cnn(CCc2ccccc2)c1C.O=C=O
InChIInChI=1S/C21H24N4O2.C13H14N2O2.C13H16N2.C8H9Br.C8H12N2O.C6H8N2O2.CO2/c1-14-11-15(2)24-21(27)18(14)12-22-20(26)19-13-23-25(16(19)3)10-9-17-7-5-4-6-8-17;1-10-12(13(16)17)9-14-15(10)8-7-11-5-3-2-4-6-11;1-11-10-14-15(12(11)2)9-8-13-6-4-3-5-7-13;9-7-6-8-4-2-1-3-5-8;1-5-3-6(2)10-8(11)7(5)4-9;1-4-5(3-7-8-4)6(9)10-2;2-1-3/h4-8,11,13H,9-10,12H2,1-3H3,(H,22,26)(H,24,27);2-6,9H,7-8H2,1H3,(H,16,17);3-7,10H,8-9H2,1-2H3;1-5H,6-7H2;3H,4,9H2,1-2H3,(H,10,11);3H,1-2H3,(H,7,8);
InChIKeyJFPSJSHFYCBVND-UHFFFAOYSA-N
MW1316.41 g/mol
LogP10.54
Rot. Bonds17

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid (PubChem CID 176530745) has the molecular formula C70H83BrN12O9 and a molecular weight of 1316.41 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid
PubChem CID176530745
Molecular FormulaC70H83BrN12O9
Molecular Weight1316.41 g/mol
Exact Mass1314.56
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid
SMILESBrCCc1ccccc1.COC(=O)c1cn[nH]c1C.Cc1c(C(=O)O)cnn1CCc1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cnn(CCc3ccccc3)c2C)c(=O)[nH]1.Cc1cnn(CCc2ccccc2)c1C.O=C=O
InChIInChI=1S/C21H24N4O2.C13H14N2O2.C13H16N2.C8H9Br.C8H12N2O.C6H8N2O2.CO2/c1-14-11-15(2)24-21(27)18(14)12-22-20(26)19-13-23-25(16(19)3)10-9-17-7-5-4-6-8-17;1-10-12(13(16)17)9-14-15(10)8-7-11-5-3-2-4-6-11;1-11-10-14-15(12(11)2)9-8-13-6-4-3-5-7-13;9-7-6-8-4-2-1-3-5-8;1-5-3-6(2)10-8(11)7(5)4-9;1-4-5(3-7-8-4)6(9)10-2;2-1-3/h4-8,11,13H,9-10,12H2,1-3H3,(H,22,26)(H,24,27);2-6,9H,7-8H2,1H3,(H,16,17);3-7,10H,8-9H2,1-2H3;1-5H,6-7H2;3H,4,9H2,1-2H3,(H,10,11);3H,1-2H3,(H,7,8);
InChIKeyJFPSJSHFYCBVND-UHFFFAOYSA-N
XLogP10.54
TPSA300.72 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001316.41
LogP ≤ 510.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenylacetamide
CID 71901607
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
CID 172672238
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38094875
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methoxy-1-methyl-3-propan-2-ylindole-7-carboxamide;5-methoxy-1-methyl-3-propan-2-ylindole-7-carboxylic acid;hydrochloride
CID 157453221
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-phenylimidazole-4-carboxamide
CID 41283014
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16622213
5-amino-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 155965417
2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86891370
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid
CID 160961957
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 16614902
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 39994530
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanamide
CID 17468824

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid (CID 176530745) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid is BrCCc1ccccc1.COC(=O)c1cn[nH]c1C.Cc1c(C(=O)O)cnn1CCc1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cnn(CCc3ccccc3)c2C)c(=O)[nH]1.Cc1cnn(CCc2ccccc2)c1C.O=C=O.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid?
The InChIKey is JFPSJSHFYCBVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C13H14N2O2.C13H16N2.C8H9Br.C8H12N2O.C6H8N2O2.CO2/c1-14-11-15(2)24-21(27)18(14)12-22-20(26)19-13-23-25(16(19)3)10-9-17-7-5-4-6-8-17;1-10-12(13(16)17)9-14-15(10)8-7-11-5-3-2-4-6-11;1-11-10-14-15(12(11)2)9-8-13-6-4-3-5-7-13;9-7-6-8-4-2-1-3-5-8;1-5-3-6(2)10-8(11)7(5)4-9;1-4-5(3-7-8-4)6(9)10-2;2-1-3/h4-8,11,13H,9-10,12H2,1-3H3,(H,22,26)(H,24,27);2-6,9H,7-8H2,1H3,(H,16,17);3-7,10H,8-9H2,1-2H3;1-5H,6-7H2;3H,4,9H2,1-2H3,(H,10,11);3H,1-2H3,(H,7,8);.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid has a molecular weight of 1316.41 g/mol, XLogP of 10.54, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromoethylbenzene;carbon dioxide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-(2-phenylethyl)pyrazole-4-carboxamide;4,5-dimethyl-1-(2-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 176530745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).