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

C46H46Cl2N10O8 — CID 167598498

IUPAC5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate
SMILESCCn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.CCn1nc(C(=O)O)ccc1=O.CCn1nc(C(=O)OC)ccc1=O.Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C19H17ClN4O2.C12H11ClN2.C8H10N2O3.C7H8N2O3/c1-2-24-18(25)9-7-16(23-24)19(26)22-17-8-6-14(12-21-17)10-13-4-3-5-15(20)11-13;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-3-10-7(11)5-4-6(9-10)8(12)13-2;1-2-9-6(10)4-3-5(8-9)7(11)12/h3-9,11-12H,2,10H2,1H3,(H,21,22,26);1-5,7-8H,6H2,(H2,14,15);4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,11,12)
InChIKeyJKBLFZWKDMWOOB-UHFFFAOYSA-N
MW937.84 g/mol
LogP6.07
Rot. Bonds11

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

5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate (PubChem CID 167598498) has the molecular formula C46H46Cl2N10O8 and a molecular weight of 937.84 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate
PubChem CID167598498
Molecular FormulaC46H46Cl2N10O8
Molecular Weight937.84 g/mol
Exact Mass936.29
IUPAC Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate
SMILESCCn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.CCn1nc(C(=O)O)ccc1=O.CCn1nc(C(=O)OC)ccc1=O.Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C19H17ClN4O2.C12H11ClN2.C8H10N2O3.C7H8N2O3/c1-2-24-18(25)9-7-16(23-24)19(26)22-17-8-6-14(12-21-17)10-13-4-3-5-15(20)11-13;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-3-10-7(11)5-4-6(9-10)8(12)13-2;1-2-9-6(10)4-3-5(8-9)7(11)12/h3-9,11-12H,2,10H2,1H3,(H,21,22,26);1-5,7-8H,6H2,(H2,14,15);4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,11,12)
InChIKeyJKBLFZWKDMWOOB-UHFFFAOYSA-N
XLogP6.07
TPSA249.17 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.84
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate 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-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate (CID 167598498) is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate is CCn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.CCn1nc(C(=O)O)ccc1=O.CCn1nc(C(=O)OC)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-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate?
The InChIKey is JKBLFZWKDMWOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2.C12H11ClN2.C8H10N2O3.C7H8N2O3/c1-2-24-18(25)9-7-16(23-24)19(26)22-17-8-6-14(12-21-17)10-13-4-3-5-15(20)11-13;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-3-10-7(11)5-4-6(9-10)8(12)13-2;1-2-9-6(10)4-3-5(8-9)7(11)12/h3-9,11-12H,2,10H2,1H3,(H,21,22,26);1-5,7-8H,6H2,(H2,14,15);4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,11,12).
What are the key properties of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate?
5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate has a molecular weight of 937.84 g/mol, XLogP of 6.07, 11 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-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid;methyl 1-ethyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 167598498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).