N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate

C58H59Cl3N12O5 — CID 159178907

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 159178907) has the molecular formula C58H59Cl3N12O5 and a molecular weight of 1110.55 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate
• PubChem CID: 159178907
• Molecular Formula: C58H59Cl3N12O5
• Molecular Weight: 1110.55 g/mol
• Exact Mass: 1108.38
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.CCOC(=O)c1cn[nH]c1C.CCc1ccc2ncc(Cl)cc2c1.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C
• InChI: InChI=1S/C23H23ClN6O.C17H16ClN3O2.C11H10ClN.C7H10N2O2/c1-13-6-22(25)28-14(2)19(13)10-27-23(31)20-12-30(29-15(20)3)11-16-4-5-21-17(7-16)8-18(24)9-26-21;1-3-23-17(22)15-10-21(20-11(15)2)9-12-4-5-16-13(6-12)7-14(18)8-19-16;1-2-8-3-4-11-9(5-8)6-10(12)7-13-11;1-3-11-7(10)6-4-8-9-5(6)2/h4-9,12H,10-11H2,1-3H3,(H2,25,28)(H,27,31);4-8,10H,3,9H2,1-2H3;3-7H,2H2,1H3;4H,3H2,1-2H3,(H,8,9)
• InChIKey: KMQCTFWFFJPRKB-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 223.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.55
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate (CID 159178907) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.CCOC(=O)c1cn[nH]c1C.CCc1ccc2ncc(Cl)cc2c1.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate?

The InChIKey is KMQCTFWFFJPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O.C17H16ClN3O2.C11H10ClN.C7H10N2O2/c1-13-6-22(25)28-14(2)19(13)10-27-23(31)20-12-30(29-15(20)3)11-16-4-5-21-17(7-16)8-18(24)9-26-21;1-3-23-17(22)15-10-21(20-11(15)2)9-12-4-5-16-13(6-12)7-14(18)8-19-16;1-2-8-3-4-11-9(5-8)6-10(12)7-13-11;1-3-11-7(10)6-4-8-9-5(6)2/h4-9,12H,10-11H2,1-3H3,(H2,25,28)(H,27,31);4-8,10H,3,9H2,1-2H3;3-7H,2H2,1H3;4H,3H2,1-2H3,(H,8,9).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 1110.55 g/mol, XLogP of 11.93, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 159178907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).