2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid

C18H19Cl2N3O6 — CID 118893604

IUPAC2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(C(O)COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)N1CCCC1
InChIInChI=1S/C18H19Cl2N3O6/c19-12-4-3-11(9-13(12)20)23-8-5-15(21-23)28-10-14(24)16(22-6-1-2-7-22)29-18(27)17(25)26/h3-5,8-9,14,16,24H,1-2,6-7,10H2,(H,25,26)
InChIKeyFAXSRKPTWAAOMR-UHFFFAOYSA-N
MW444.27 g/mol
LogP1.97
Rot. Bonds7

About 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid

2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid (PubChem CID 118893604) has the molecular formula C18H19Cl2N3O6 and a molecular weight of 444.27 g/mol. Its IUPAC name is 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid
PubChem CID118893604
Molecular FormulaC18H19Cl2N3O6
Molecular Weight444.27 g/mol
Exact Mass443.07
IUPAC Name2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(C(O)COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)N1CCCC1
InChIInChI=1S/C18H19Cl2N3O6/c19-12-4-3-11(9-13(12)20)23-8-5-15(21-23)28-10-14(24)16(22-6-1-2-7-22)29-18(27)17(25)26/h3-5,8-9,14,16,24H,1-2,6-7,10H2,(H,25,26)
InChIKeyFAXSRKPTWAAOMR-UHFFFAOYSA-N
XLogP1.97
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid?
The IUPAC name of 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid (CID 118893604) is 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid is O=C(O)C(=O)OC(C(O)COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)N1CCCC1.
What is the InChIKey of 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid?
The InChIKey is FAXSRKPTWAAOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O6/c19-12-4-3-11(9-13(12)20)23-8-5-15(21-23)28-10-14(24)16(22-6-1-2-7-22)29-18(27)17(25)26/h3-5,8-9,14,16,24H,1-2,6-7,10H2,(H,25,26).
What are the key properties of 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid?
2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid has a molecular weight of 444.27 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid is sourced from PubChem (CID 118893604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).