4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid

C19H17ClN2O6 — CID 71704232

About 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid (PubChem CID 71704232) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid
• PubChem CID: 71704232
• Molecular Formula: C19H17ClN2O6
• Molecular Weight: 404.81 g/mol
• Exact Mass: 404.08
• IUPAC Name: 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid
• SMILES: COC(=O)CC(c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C19H17ClN2O6/c1-9-17(18(24)22-21-9)12(8-16(23)27-2)15-6-5-14(28-15)11-7-10(19(25)26)3-4-13(11)20/h3-7,12H,8H2,1-2H3,(H,25,26)(H2,21,22,24)
• InChIKey: YBXOUTMYXRFZOM-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.81
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid (CID 71704232) is 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid is COC(=O)CC(c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1c(C)[nH][nH]c1=O.

What is the InChIKey of 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid?

The InChIKey is YBXOUTMYXRFZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-9-17(18(24)22-21-9)12(8-16(23)27-2)15-6-5-14(28-15)11-7-10(19(25)26)3-4-13(11)20/h3-7,12H,8H2,1-2H3,(H,25,26)(H2,21,22,24).

What are the key properties of 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid?

4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid has a molecular weight of 404.81 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 71704232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).