5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate

C41H42Cl2N8O5 — CID 167606266

IUPAC5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate
SMILESCC(C)n1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.COC(=O)c1ccc(=O)n(C(C)C)n1.Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C20H19ClN4O2.C12H11ClN2.C9H12N2O3/c1-13(2)25-19(26)9-7-17(24-25)20(27)23-18-8-6-15(12-22-18)10-14-4-3-5-16(21)11-14;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-6(2)11-8(12)5-4-7(10-11)9(13)14-3/h3-9,11-13H,10H2,1-2H3,(H,22,23,27);1-5,7-8H,6H2,(H2,14,15);4-6H,1-3H3
InChIKeyKKROEIWEMDTFGZ-UHFFFAOYSA-N
MW797.74 g/mol
LogP7.23
Rot. Bonds9

About 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate

5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate (PubChem CID 167606266) has the molecular formula C41H42Cl2N8O5 and a molecular weight of 797.74 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate
PubChem CID167606266
Molecular FormulaC41H42Cl2N8O5
Molecular Weight797.74 g/mol
Exact Mass796.27
IUPAC Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate
SMILESCC(C)n1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.COC(=O)c1ccc(=O)n(C(C)C)n1.Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C20H19ClN4O2.C12H11ClN2.C9H12N2O3/c1-13(2)25-19(26)9-7-17(24-25)20(27)23-18-8-6-15(12-22-18)10-14-4-3-5-16(21)11-14;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-6(2)11-8(12)5-4-7(10-11)9(13)14-3/h3-9,11-13H,10H2,1-2H3,(H,22,23,27);1-5,7-8H,6H2,(H2,14,15);4-6H,1-3H3
InChIKeyKKROEIWEMDTFGZ-UHFFFAOYSA-N
XLogP7.23
TPSA176.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.74
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide
CID 139521596
N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 139521602
N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 139521799
N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide
CID 139521930
N-[5-[(3-chloro-4,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 139522080
2-[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]-N-[5-(1,1-difluoroethyl)-2-pyridinyl]propanamide
CID 157288307
2-[4-(Aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(6-morpholin-4-yl-3-pyridinyl)pyridazin-3-one
CID 71184667
N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide
CID 139521462
N-[5-[(5-chloro-3-pyridinyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 139521565
N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 139521576
N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide
CID 139521601
N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide
CID 139521693

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate?
The IUPAC name of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate (CID 167606266) is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate is CC(C)n1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.COC(=O)c1ccc(=O)n(C(C)C)n1.Nc1ccc(Cc2cccc(Cl)c2)cn1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate?
The InChIKey is KKROEIWEMDTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2.C12H11ClN2.C9H12N2O3/c1-13(2)25-19(26)9-7-17(24-25)20(27)23-18-8-6-15(12-22-18)10-14-4-3-5-16(21)11-14;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-6(2)11-8(12)5-4-7(10-11)9(13)14-3/h3-9,11-13H,10H2,1-2H3,(H,22,23,27);1-5,7-8H,6H2,(H2,14,15);4-6H,1-3H3.
What are the key properties of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate?
5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate has a molecular weight of 797.74 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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]-6-oxo-1-propan-2-ylpyridazine-3-carboxamide;methyl 6-oxo-1-propan-2-ylpyridazine-3-carboxylate is sourced from PubChem (CID 167606266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).