(2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid

C15H16Cl2N2O4 — CID 25001905

IUPAC(2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C
InChIInChI=1S/C15H16Cl2N2O4/c1-7-8(2)18-19(4)14(7)23-13-6-12(10(16)5-11(13)17)22-9(3)15(20)21/h5-6,9H,1-4H3,(H,20,21)/t9-/m0/s1
InChIKeySRZYVJFHPHCLLV-VIFPVBQESA-N
MW359.21 g/mol
LogP3.99
Rot. Bonds5

About (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (PubChem CID 25001905) has the molecular formula C15H16Cl2N2O4 and a molecular weight of 359.21 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
PubChem CID25001905
Molecular FormulaC15H16Cl2N2O4
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name(2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C
InChIInChI=1S/C15H16Cl2N2O4/c1-7-8(2)18-19(4)14(7)23-13-6-12(10(16)5-11(13)17)22-9(3)15(20)21/h5-6,9H,1-4H3,(H,20,21)/t9-/m0/s1
InChIKeySRZYVJFHPHCLLV-VIFPVBQESA-N
XLogP3.99
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (CID 25001905) is (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The InChIKey is SRZYVJFHPHCLLV-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16Cl2N2O4/c1-7-8(2)18-19(4)14(7)23-13-6-12(10(16)5-11(13)17)22-9(3)15(20)21/h5-6,9H,1-4H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid has a molecular weight of 359.21 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 25001905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).