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

C117H137BrN22O15 — CID 176534264

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCC(Br)c1ccccc1.COC(=O)c1cn[nH]c1C.Cc1[nH]ncc1C(=O)O.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn(C(C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn([C@@H](C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn([C@H](C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1ccn(C(C)c2ccccc2)n1.Cc1cn(C(C)c2ccccc2)nc1C.O=C=O.O=C=O
InChIInChI=1S/3C21H24N4O2.C13H16N2.C12H14N2.C8H9Br.C8H12N2O.C6H8N2O2.C5H6N2O2.2CO2/c3*1-13-10-14(2)23-21(27)18(13)11-22-20(26)19-12-25(24-15(19)3)16(4)17-8-6-5-7-9-17;1-10-9-15(14-11(10)2)12(3)13-7-5-4-6-8-13;1-10-8-9-14(13-10)11(2)12-6-4-3-5-7-12;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;1-4-5(3-7-8-4)6(9)10-2;1-3-4(5(8)9)2-6-7-3;2*2-1-3/h3*5-10,12,16H,11H2,1-4H3,(H,22,26)(H,23,27);4-9,12H,1-3H3;3-9,11H,1-2H3;2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);3H,1-2H3,(H,7,8);2H,1H3,(H,6,7)(H,8,9);;/t2*16-;;;;;;;;;/m10........./s1
InChIKeyPJIVYXRIUNAEBW-UMRONONDSA-N
MW2171.43 g/mol
LogP18.36
Rot. Bonds23

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

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 176534264) has the molecular formula C117H137BrN22O15 and a molecular weight of 2171.43 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID176534264
Molecular FormulaC117H137BrN22O15
Molecular Weight2171.43 g/mol
Exact Mass2168.98
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCC(Br)c1ccccc1.COC(=O)c1cn[nH]c1C.Cc1[nH]ncc1C(=O)O.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn(C(C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn([C@@H](C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn([C@H](C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1ccn(C(C)c2ccccc2)n1.Cc1cn(C(C)c2ccccc2)nc1C.O=C=O.O=C=O
InChIInChI=1S/3C21H24N4O2.C13H16N2.C12H14N2.C8H9Br.C8H12N2O.C6H8N2O2.C5H6N2O2.2CO2/c3*1-13-10-14(2)23-21(27)18(13)11-22-20(26)19-12-25(24-15(19)3)16(4)17-8-6-5-7-9-17;1-10-9-15(14-11(10)2)12(3)13-7-5-4-6-8-13;1-10-8-9-14(13-10)11(2)12-6-4-3-5-7-12;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;1-4-5(3-7-8-4)6(9)10-2;1-3-4(5(8)9)2-6-7-3;2*2-1-3/h3*5-10,12,16H,11H2,1-4H3,(H,22,26)(H,23,27);4-9,12H,1-3H3;3-9,11H,1-2H3;2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);3H,1-2H3,(H,7,8);2H,1H3,(H,6,7)(H,8,9);;/t2*16-;;;;;;;;;/m10........./s1
InChIKeyPJIVYXRIUNAEBW-UMRONONDSA-N
XLogP18.36
TPSA523.10 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002171.43
LogP ≤ 518.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid (CID 176534264) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid is CC(Br)c1ccccc1.COC(=O)c1cn[nH]c1C.Cc1[nH]ncc1C(=O)O.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn(C(C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn([C@@H](C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cn([C@H](C)c3ccccc3)nc2C)c(=O)[nH]1.Cc1ccn(C(C)c2ccccc2)n1.Cc1cn(C(C)c2ccccc2)nc1C.O=C=O.O=C=O.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is PJIVYXRIUNAEBW-UMRONONDSA-N. The full InChI is InChI=1S/3C21H24N4O2.C13H16N2.C12H14N2.C8H9Br.C8H12N2O.C6H8N2O2.C5H6N2O2.2CO2/c3*1-13-10-14(2)23-21(27)18(13)11-22-20(26)19-12-25(24-15(19)3)16(4)17-8-6-5-7-9-17;1-10-9-15(14-11(10)2)12(3)13-7-5-4-6-8-13;1-10-8-9-14(13-10)11(2)12-6-4-3-5-7-12;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;1-4-5(3-7-8-4)6(9)10-2;1-3-4(5(8)9)2-6-7-3;2*2-1-3/h3*5-10,12,16H,11H2,1-4H3,(H,22,26)(H,23,27);4-9,12H,1-3H3;3-9,11H,1-2H3;2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);3H,1-2H3,(H,7,8);2H,1H3,(H,6,7)(H,8,9);;/t2*16-;;;;;;;;;/m10........./s1.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 2171.43 g/mol, XLogP of 18.36, 23 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 176534264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).