(2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid

C17H12Cl2F3N3O4 — CID 68709702

IUPAC(2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C=CC#N)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C17H12Cl2F3N3O4/c1-8(16(26)27)28-12-7-13(11(19)6-10(12)18)29-15-9(4-3-5-23)14(17(20,21)22)24-25(15)2/h3-4,6-8H,1-2H3,(H,26,27)/t8-/m0/s1
InChIKeyUVTNWOWRNQBIKC-QMMMGPOBSA-N
MW450.20 g/mol
LogP4.93
Rot. Bonds6

About (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68709702) has the molecular formula C17H12Cl2F3N3O4 and a molecular weight of 450.20 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68709702
Molecular FormulaC17H12Cl2F3N3O4
Molecular Weight450.20 g/mol
Exact Mass449.02
IUPAC Name(2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C=CC#N)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C17H12Cl2F3N3O4/c1-8(16(26)27)28-12-7-13(11(19)6-10(12)18)29-15-9(4-3-5-23)14(17(20,21)22)24-25(15)2/h3-4,6-8H,1-2H3,(H,26,27)/t8-/m0/s1
InChIKeyUVTNWOWRNQBIKC-QMMMGPOBSA-N
XLogP4.93
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.20
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68709702) is (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is C[C@H](Oc1cc(Oc2c(C=CC#N)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is UVTNWOWRNQBIKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O4/c1-8(16(26)27)28-12-7-13(11(19)6-10(12)18)29-15-9(4-3-5-23)14(17(20,21)22)24-25(15)2/h3-4,6-8H,1-2H3,(H,26,27)/t8-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[4-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 450.20 g/mol, XLogP of 4.93, 6 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-(2-cyanoethenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68709702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).