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

C23H21Cl2N3O4 — CID 90708700

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

methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate (PubChem CID 90708700) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
• PubChem CID: 90708700
• Molecular Formula: C23H21Cl2N3O4
• Molecular Weight: 474.34 g/mol
• Exact Mass: 473.09
• IUPAC Name: methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1cc(Oc2c(Cc3ccc(C#N)cc3)c(C)nn2C)c(Cl)cc1Cl
• InChI: InChI=1S/C23H21Cl2N3O4/c1-13-17(9-15-5-7-16(12-26)8-6-15)22(28(3)27-13)32-21-11-20(18(24)10-19(21)25)31-14(2)23(29)30-4/h5-8,10-11,14H,9H2,1-4H3/t14-/m0/s1
• InChIKey: SEUOZWOAZFHLIY-AWEZNQCLSA-N
• XLogP: 5.23
• TPSA: 86.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.34
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate (CID 90708700) is methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(Oc2c(Cc3ccc(C#N)cc3)c(C)nn2C)c(Cl)cc1Cl.

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

The InChIKey is SEUOZWOAZFHLIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c1-13-17(9-15-5-7-16(12-26)8-6-15)22(28(3)27-13)32-21-11-20(18(24)10-19(21)25)31-14(2)23(29)30-4/h5-8,10-11,14H,9H2,1-4H3/t14-/m0/s1.

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

methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate has a molecular weight of 474.34 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate is sourced from PubChem (CID 90708700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).