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

C21H15BrClN3O4 — CID 5031389

IUPAC[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cncc(Br)c1
InChIInChI=1S/C21H15BrClN3O4/c22-15-8-14(10-24-11-15)21(28)30-12-20(27)26-18(19-2-1-7-29-19)9-17(25-26)13-3-5-16(23)6-4-13/h1-8,10-11,18H,9,12H2
InChIKeyGMZQOKIDVRXPMV-UHFFFAOYSA-N
MW488.73 g/mol
LogP4.63
Rot. Bonds5

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

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 5031389) has the molecular formula C21H15BrClN3O4 and a molecular weight of 488.73 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID5031389
Molecular FormulaC21H15BrClN3O4
Molecular Weight488.73 g/mol
Exact Mass486.99
IUPAC Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cncc(Br)c1
InChIInChI=1S/C21H15BrClN3O4/c22-15-8-14(10-24-11-15)21(28)30-12-20(27)26-18(19-2-1-7-29-19)9-17(25-26)13-3-5-16(23)6-4-13/h1-8,10-11,18H,9,12H2
InChIKeyGMZQOKIDVRXPMV-UHFFFAOYSA-N
XLogP4.63
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.73
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-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] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 5031389) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cncc(Br)c1.
What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is GMZQOKIDVRXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3O4/c22-15-8-14(10-24-11-15)21(28)30-12-20(27)26-18(19-2-1-7-29-19)9-17(25-26)13-3-5-16(23)6-4-13/h1-8,10-11,18H,9,12H2.
What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 488.73 g/mol, XLogP of 4.63, 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] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 5031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).