(2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

C19H18ClN3O3 — CID 56528269

IUPAC(2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)OCc3cccnc3Cl)CCC2=O)c1
InChIInChI=1S/C19H18ClN3O3/c1-12-5-6-13(2)16(10-12)23-17(24)8-7-15(22-23)19(25)26-11-14-4-3-9-21-18(14)20/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyQLBFTMQRFRPLRW-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.58
Rot. Bonds4

About (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

(2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 56528269) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID56528269
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)OCc3cccnc3Cl)CCC2=O)c1
InChIInChI=1S/C19H18ClN3O3/c1-12-5-6-13(2)16(10-12)23-17(24)8-7-15(22-23)19(25)26-11-14-4-3-9-21-18(14)20/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyQLBFTMQRFRPLRW-UHFFFAOYSA-N
XLogP3.58
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 56528269) is (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(C)c(N2N=C(C(=O)OCc3cccnc3Cl)CCC2=O)c1.
What is the InChIKey of (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is QLBFTMQRFRPLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-12-5-6-13(2)16(10-12)23-17(24)8-7-15(22-23)19(25)26-11-14-4-3-9-21-18(14)20/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
(2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 56528269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).