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

C24H20ClN3O4 — CID 4536507

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C24H20ClN3O4/c1-31-18-11-9-17(10-12-18)21-14-20(16-6-3-2-4-7-16)27-28(21)22(29)15-32-24(30)19-8-5-13-26-23(19)25/h2-13,21H,14-15H2,1H3
InChIKeyWDHQHGRQXAYJTA-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.28
Rot. Bonds6

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

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 4536507) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID4536507
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C24H20ClN3O4/c1-31-18-11-9-17(10-12-18)21-14-20(16-6-3-2-4-7-16)27-28(21)22(29)15-32-24(30)19-8-5-13-26-23(19)25/h2-13,21H,14-15H2,1H3
InChIKeyWDHQHGRQXAYJTA-UHFFFAOYSA-N
XLogP4.28
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 4536507) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2Cl)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is WDHQHGRQXAYJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-31-18-11-9-17(10-12-18)21-14-20(16-6-3-2-4-7-16)27-28(21)22(29)15-32-24(30)19-8-5-13-26-23(19)25/h2-13,21H,14-15H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 449.89 g/mol, XLogP of 4.28, 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] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4536507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).