5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid

C38H34Cl4N8O5 — CID 167595667

IUPAC5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid
SMILESCCn1nc(C(=O)Nc2ccc(Cc3ccc(Cl)c(Cl)c3)cn2)ccc1=O.CCn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C19H16Cl2N4O2.C12H10Cl2N2.C7H8N2O3/c1-2-25-18(26)8-6-16(24-25)19(27)23-17-7-4-13(11-22-17)9-12-3-5-14(20)15(21)10-12;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-2-9-6(10)4-3-5(8-9)7(11)12/h3-8,10-11H,2,9H2,1H3,(H,22,23,27);1-4,6-7H,5H2,(H2,15,16);3-4H,2H2,1H3,(H,11,12)
InChIKeyJALMIDYUCLVILO-UHFFFAOYSA-N
MW824.55 g/mol
LogP7.33
Rot. Bonds9

About 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid

5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 167595667) has the molecular formula C38H34Cl4N8O5 and a molecular weight of 824.55 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid
PubChem CID167595667
Molecular FormulaC38H34Cl4N8O5
Molecular Weight824.55 g/mol
Exact Mass822.14
IUPAC Name5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid
SMILESCCn1nc(C(=O)Nc2ccc(Cc3ccc(Cl)c(Cl)c3)cn2)ccc1=O.CCn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C19H16Cl2N4O2.C12H10Cl2N2.C7H8N2O3/c1-2-25-18(26)8-6-16(24-25)19(27)23-17-7-4-13(11-22-17)9-12-3-5-14(20)15(21)10-12;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-2-9-6(10)4-3-5(8-9)7(11)12/h3-8,10-11H,2,9H2,1H3,(H,22,23,27);1-4,6-7H,5H2,(H2,15,16);3-4H,2H2,1H3,(H,11,12)
InChIKeyJALMIDYUCLVILO-UHFFFAOYSA-N
XLogP7.33
TPSA187.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.55
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid (CID 167595667) is 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid is CCn1nc(C(=O)Nc2ccc(Cc3ccc(Cl)c(Cl)c3)cn2)ccc1=O.CCn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is JALMIDYUCLVILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2.C12H10Cl2N2.C7H8N2O3/c1-2-25-18(26)8-6-16(24-25)19(27)23-17-7-4-13(11-22-17)9-12-3-5-14(20)15(21)10-12;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-2-9-6(10)4-3-5(8-9)7(11)12/h3-8,10-11H,2,9H2,1H3,(H,22,23,27);1-4,6-7H,5H2,(H2,15,16);3-4H,2H2,1H3,(H,11,12).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid?
5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 824.55 g/mol, XLogP of 7.33, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-dichlorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;1-ethyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 167595667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).