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

C17H17Cl2N3O4 — CID 68710914

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

(2S)-2-[2,4-dichloro-5-(4-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid (PubChem CID 68710914) has the molecular formula C17H17Cl2N3O4 and a molecular weight of 398.25 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-(4-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,4-dichloro-5-(4-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
• PubChem CID: 68710914
• Molecular Formula: C17H17Cl2N3O4
• Molecular Weight: 398.25 g/mol
• Exact Mass: 397.06
• IUPAC Name: (2S)-2-[2,4-dichloro-5-(4-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
• SMILES: CCCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C#N
• InChI: InChI=1S/C17H17Cl2N3O4/c1-4-5-13-10(8-20)16(22(3)21-13)26-15-7-14(11(18)6-12(15)19)25-9(2)17(23)24/h6-7,9H,4-5H2,1-3H3,(H,23,24)/t9-/m0/s1
• InChIKey: BGNLMNNQCRDCML-VIFPVBQESA-N
• XLogP: 4.20
• TPSA: 97.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.25
LogP ≤ 5	4.20
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-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2,4-dichloro-5-(4-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid (CID 68710914) is (2S)-2-[2,4-dichloro-5-(4-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[2,4-dichloro-5-(4-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid is CCCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C#N.

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

The InChIKey is BGNLMNNQCRDCML-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17Cl2N3O4/c1-4-5-13-10(8-20)16(22(3)21-13)26-15-7-14(11(18)6-12(15)19)25-9(2)17(23)24/h6-7,9H,4-5H2,1-3H3,(H,23,24)/t9-/m0/s1.

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

(2S)-2-[2,4-dichloro-5-(4-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid has a molecular weight of 398.25 g/mol, XLogP of 4.20, 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-cyano-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 68710914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).