5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid

C43H40Cl2N10O8 — CID 167604441

IUPAC5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCOC(=O)c1ccc(=O)n(C)n1.Cn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C18H15ClN4O2.C12H11ClN2.C7H8N2O3.C6H6N2O3/c1-23-17(24)8-6-15(22-23)18(25)21-16-7-5-13(11-20-16)9-12-3-2-4-14(19)10-12;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-9-6(10)4-3-5(8-9)7(11)12-2;1-8-5(9)3-2-4(7-8)6(10)11/h2-8,10-11H,9H2,1H3,(H,20,21,25);1-5,7-8H,6H2,(H2,14,15);3-4H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyKEMKVQIZHZRFSO-UHFFFAOYSA-N
MW895.76 g/mol
LogP4.63
Rot. Bonds8

About 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid

5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 167604441) has the molecular formula C43H40Cl2N10O8 and a molecular weight of 895.76 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid
PubChem CID167604441
Molecular FormulaC43H40Cl2N10O8
Molecular Weight895.76 g/mol
Exact Mass894.24
IUPAC Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCOC(=O)c1ccc(=O)n(C)n1.Cn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C18H15ClN4O2.C12H11ClN2.C7H8N2O3.C6H6N2O3/c1-23-17(24)8-6-15(22-23)18(25)21-16-7-5-13(11-20-16)9-12-3-2-4-14(19)10-12;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-9-6(10)4-3-5(8-9)7(11)12-2;1-8-5(9)3-2-4(7-8)6(10)11/h2-8,10-11H,9H2,1H3,(H,20,21,25);1-5,7-8H,6H2,(H2,14,15);3-4H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyKEMKVQIZHZRFSO-UHFFFAOYSA-N
XLogP4.63
TPSA249.17 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.76
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid (CID 167604441) is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid is COC(=O)c1ccc(=O)n(C)n1.Cn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2cccc(Cl)c2)cn1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is KEMKVQIZHZRFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2.C12H11ClN2.C7H8N2O3.C6H6N2O3/c1-23-17(24)8-6-15(22-23)18(25)21-16-7-5-13(11-20-16)9-12-3-2-4-14(19)10-12;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-9-6(10)4-3-5(8-9)7(11)12-2;1-8-5(9)3-2-4(7-8)6(10)11/h2-8,10-11H,9H2,1H3,(H,20,21,25);1-5,7-8H,6H2,(H2,14,15);3-4H,1-2H3;2-3H,1H3,(H,10,11).
What are the key properties of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid?
5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 895.76 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 167604441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).