[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C24H19Cl2N3O4 — CID 4039398

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H19Cl2N3O4/c1-32-18-9-7-16(8-10-18)21-12-20(15-5-3-2-4-6-15)28-29(21)22(30)14-33-24(31)17-11-19(25)23(26)27-13-17/h2-11,13,21H,12,14H2,1H3
InChIKeyBFPCOGOKXHAMPN-UHFFFAOYSA-N
MW484.34 g/mol
LogP4.93
Rot. Bonds6

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 4039398) has the molecular formula C24H19Cl2N3O4 and a molecular weight of 484.34 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID4039398
Molecular FormulaC24H19Cl2N3O4
Molecular Weight484.34 g/mol
Exact Mass483.08
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H19Cl2N3O4/c1-32-18-9-7-16(8-10-18)21-12-20(15-5-3-2-4-6-15)28-29(21)22(30)14-33-24(31)17-11-19(25)23(26)27-13-17/h2-11,13,21H,12,14H2,1H3
InChIKeyBFPCOGOKXHAMPN-UHFFFAOYSA-N
XLogP4.93
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-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

Related Compounds

[2-[(4-Methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4791425
{[(2-Methoxyphenyl)methyl](methyl)carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 9508008
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-3-pyridinyl)methanone
CID 70694359
[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 4074972
[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4536507
2-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 4878922
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 66561159
(5-Bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 70681716
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone
CID 70685962
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2338284
[2-[5-(4-Chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 3584757
(5-Bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 70696440

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 4039398) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is BFPCOGOKXHAMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4/c1-32-18-9-7-16(8-10-18)21-12-20(15-5-3-2-4-6-15)28-29(21)22(30)14-33-24(31)17-11-19(25)23(26)27-13-17/h2-11,13,21H,12,14H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 484.34 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 4039398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).