5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C28H26N4O4S — CID 1410221

About 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 1410221) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
• PubChem CID: 1410221
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1
• InChI: InChI=1S/C28H26N4O4S/c1-36-21-14-12-19(13-15-21)28-22(18-31(30-28)20-7-3-2-4-8-20)24-17-23(25-9-6-16-37-25)29-32(24)26(33)10-5-11-27(34)35/h2-4,6-9,12-16,18,24H,5,10-11,17H2,1H3,(H,34,35)/t24-/m0/s1
• InChIKey: BLGRDCIMLYXWFQ-DEOSSOPVSA-N
• XLogP: 5.54
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 1410221) is 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1.

What is the InChIKey of 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The InChIKey is BLGRDCIMLYXWFQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-36-21-14-12-19(13-15-21)28-22(18-31(30-28)20-7-3-2-4-8-20)24-17-23(25-9-6-16-37-25)29-32(24)26(33)10-5-11-27(34)35/h2-4,6-9,12-16,18,24H,5,10-11,17H2,1H3,(H,34,35)/t24-/m0/s1.

What are the key properties of 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 514.61 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 1410221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).