[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate

C21H16ClN3O4 — CID 3584757

IUPAC[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cccnc1
InChIInChI=1S/C21H16ClN3O4/c22-16-7-5-14(6-8-16)17-11-18(19-4-2-10-28-19)25(24-17)20(26)13-29-21(27)15-3-1-9-23-12-15/h1-10,12,18H,11,13H2
InChIKeyYRDFSFUZCXIWID-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.86
Rot. Bonds5

About [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 3584757) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID3584757
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cccnc1
InChIInChI=1S/C21H16ClN3O4/c22-16-7-5-14(6-8-16)17-11-18(19-4-2-10-28-19)25(24-17)20(26)13-29-21(27)15-3-1-9-23-12-15/h1-10,12,18H,11,13H2
InChIKeyYRDFSFUZCXIWID-UHFFFAOYSA-N
XLogP3.86
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-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-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate (CID 3584757) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cccnc1.
What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is YRDFSFUZCXIWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-16-7-5-14(6-8-16)17-11-18(19-4-2-10-28-19)25(24-17)20(26)13-29-21(27)15-3-1-9-23-12-15/h1-10,12,18H,11,13H2.
What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate?
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 409.83 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 3584757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).