3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C36H29ClN4O9 — CID 50888770

About 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 50888770) has the molecular formula C36H29ClN4O9 and a molecular weight of 697.10 g/mol. Its IUPAC name is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• PubChem CID: 50888770
• Molecular Formula: C36H29ClN4O9
• Molecular Weight: 697.10 g/mol
• Exact Mass: 696.16
• IUPAC Name: 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• SMILES: CCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH]n(-c4cccc(C(=O)O)c4)c3=O)c3c(C)[nH]n(-c4cccc(C(=O)O)c4)c3=O)o2)ccc1Cl
• InChI: InChI=1S/C36H29ClN4O9/c1-4-49-36(48)25-17-20(11-12-26(25)37)27-13-14-28(50-27)31(29-18(2)38-40(32(29)42)23-9-5-7-21(15-23)34(44)45)30-19(3)39-41(33(30)43)24-10-6-8-22(16-24)35(46)47/h5-17,31,38-39H,4H2,1-3H3,(H,44,45)(H,46,47)
• InChIKey: UNVUCRBERLRKLC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 189.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.10
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 50888770) is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

What is the SMILES notation for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The canonical SMILES for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is CCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH]n(-c4cccc(C(=O)O)c4)c3=O)c3c(C)[nH]n(-c4cccc(C(=O)O)c4)c3=O)o2)ccc1Cl.

What is the InChIKey of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The InChIKey is UNVUCRBERLRKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClN4O9/c1-4-49-36(48)25-17-20(11-12-26(25)37)27-13-14-28(50-27)31(29-18(2)38-40(32(29)42)23-9-5-7-21(15-23)34(44)45)30-19(3)39-41(33(30)43)24-10-6-8-22(16-24)35(46)47/h5-17,31,38-39H,4H2,1-3H3,(H,44,45)(H,46,47).

What are the key properties of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 697.10 g/mol, XLogP of 5.93, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 50888770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).