3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C27H22N4O6S — CID 50888580

About 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 50888580) has the molecular formula C27H22N4O6S and a molecular weight of 530.56 g/mol. Its IUPAC name is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-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]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• PubChem CID: 50888580
• Molecular Formula: C27H22N4O6S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.13
• IUPAC Name: 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• SMILES: Cc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1C(c1cccs1)c1c(C)[nH]n(-c2cccc(C(=O)O)c2)c1=O
• InChI: InChI=1S/C27H22N4O6S/c1-14-21(24(32)30(28-14)18-8-3-6-16(12-18)26(34)35)23(20-10-5-11-38-20)22-15(2)29-31(25(22)33)19-9-4-7-17(13-19)27(36)37/h3-13,23,28-29H,1-2H3,(H,34,35)(H,36,37)
• InChIKey: ZVTJFFFOTJETOI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 150.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-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]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 50888580) is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-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]-thiophen-2-ylmethyl]-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]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is Cc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1C(c1cccs1)c1c(C)[nH]n(-c2cccc(C(=O)O)c2)c1=O.

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

The InChIKey is ZVTJFFFOTJETOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6S/c1-14-21(24(32)30(28-14)18-8-3-6-16(12-18)26(34)35)23(20-10-5-11-38-20)22-15(2)29-31(25(22)33)19-9-4-7-17(13-19)27(36)37/h3-13,23,28-29H,1-2H3,(H,34,35)(H,36,37).

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

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 530.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 50888580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).