(2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid

C22H19Cl2N3O4 — CID 68709525

About (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68709525) has the molecular formula C22H19Cl2N3O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
• PubChem CID: 68709525
• Molecular Formula: C22H19Cl2N3O4
• Molecular Weight: 460.32 g/mol
• Exact Mass: 459.08
• IUPAC Name: (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
• SMILES: Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C22H19Cl2N3O4/c1-12-16(8-14-4-6-15(11-25)7-5-14)21(27(3)26-12)31-20-10-19(17(23)9-18(20)24)30-13(2)22(28)29/h4-7,9-10,13H,8H2,1-3H3,(H,28,29)/t13-/m0/s1
• InChIKey: XIQUFSJZLFPZCO-ZDUSSCGKSA-N
• XLogP: 5.14
• TPSA: 97.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.32
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68709525) is (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1Cc1ccc(C#N)cc1.

What is the InChIKey of (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?

The InChIKey is XIQUFSJZLFPZCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4/c1-12-16(8-14-4-6-15(11-25)7-5-14)21(27(3)26-12)31-20-10-19(17(23)9-18(20)24)30-13(2)22(28)29/h4-7,9-10,13H,8H2,1-3H3,(H,28,29)/t13-/m0/s1.

What are the key properties of (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?

(2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 460.32 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68709525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).