(3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate

C22H22Cl4N6O6 — CID 161189030

IUPAC(3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate
SMILESCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncc(Cl)cc1Cl.NNc1ncc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N3O2.C6H8O4.C5H5Cl2N3/c1-6-3-9(11(17)18-2)16(15-6)10-8(13)4-7(12)5-14-10;1-4(7)3-5(8)6(9)10-2;6-3-1-4(7)5(10-8)9-2-3/h3-5H,1-2H3;3H2,1-2H3;1-2H,8H2,(H,9,10)
InChIKeyUTLVAARQNQNZTC-UHFFFAOYSA-N
MW608.27 g/mol
LogP4.05
Rot. Bonds6

About (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate

(3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate (PubChem CID 161189030) has the molecular formula C22H22Cl4N6O6 and a molecular weight of 608.27 g/mol. Its IUPAC name is (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate.

Molecular Properties

Compound Name(3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate
PubChem CID161189030
Molecular FormulaC22H22Cl4N6O6
Molecular Weight608.27 g/mol
Exact Mass606.04
IUPAC Name(3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate
SMILESCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncc(Cl)cc1Cl.NNc1ncc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N3O2.C6H8O4.C5H5Cl2N3/c1-6-3-9(11(17)18-2)16(15-6)10-8(13)4-7(12)5-14-10;1-4(7)3-5(8)6(9)10-2;6-3-1-4(7)5(10-8)9-2-3/h3-5H,1-2H3;3H2,1-2H3;1-2H,8H2,(H,9,10)
InChIKeyUTLVAARQNQNZTC-UHFFFAOYSA-N
XLogP4.05
TPSA168.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.27
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(chloromethyl)-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 49850068
methyl 1-(3-chloropyridin-2-yl)-3-{[5-(trifluoromethyl)pyridin-2-yl]amino}-1H-pyrazole-5-carboxylate
CID 66587467
Methyl 1-(3-chloropyridin-2-yl)-3-(fluoromethyl)-1H-pyrazole-5-carboxylate
CID 90391467
methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate
CID 123742023
methyl 1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 137698778
Ethyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 22280350
methyl 1-(3,5-dichloropyridin-2-yl)-3-methyl-1H-pyrazole-5-carboxylate
CID 58158937
ethyl 3-amino-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 58591624
Pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 59549392
methyl 3-amino-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 66587433
ethyl 3-acetyl-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 66587473
dimethyl 1-(3-chloropyridin-2-yl)-1H-pyrazole-3,5-dicarboxylate
CID 66672641

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate?
The IUPAC name of (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate (CID 161189030) is (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate.
What is the SMILES notation for (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate?
The canonical SMILES for (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate is COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncc(Cl)cc1Cl.NNc1ncc(Cl)cc1Cl.
What is the InChIKey of (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate?
The InChIKey is UTLVAARQNQNZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2.C6H8O4.C5H5Cl2N3/c1-6-3-9(11(17)18-2)16(15-6)10-8(13)4-7(12)5-14-10;1-4(7)3-5(8)6(9)10-2;6-3-1-4(7)5(10-8)9-2-3/h3-5H,1-2H3;3H2,1-2H3;1-2H,8H2,(H,9,10).
What are the key properties of (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate?
(3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate has a molecular weight of 608.27 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate is sourced from PubChem (CID 161189030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).