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

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;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-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 157274191) has the molecular formula C57H56Cl4N12O5 and a molecular weight of 1130.97 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-(chloromethyl)quinoline;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-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate
PubChem CID	157274191
Molecular Formula	C57H56Cl4N12O5
Molecular Weight	1130.97 g/mol
Exact Mass	1128.33
IUPAC Name	N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;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.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.ClCc1ccc2ncc(Cl)cc2c1
InChI	InChI=1S/C23H23ClN6O.C17H16ClN3O2.C10H7Cl2N.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;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;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;1-4,6H,5H2;4H,3H2,1-2H3,(H,8,9)
InChIKey	AYWYSEXAFKKBMU-UHFFFAOYSA-N
XLogP	12.11
TPSA	223.60 Å²
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	1130.97
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

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-(chloromethyl)quinoline;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-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate (CID 157274191) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;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-(chloromethyl)quinoline;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-(chloromethyl)quinoline;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.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.ClCc1ccc2ncc(Cl)cc2c1.

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-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate?

The InChIKey is AYWYSEXAFKKBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O.C17H16ClN3O2.C10H7Cl2N.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;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;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;1-4,6H,5H2;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-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate?

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-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;ethyl 5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 157274191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).