2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid

C19H21Cl2N3O5 — CID 91196794

IUPAC2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)CN1CCCCC1
InChIInChI=1S/C19H21Cl2N3O5/c20-15-5-4-13(10-16(15)21)24-9-6-17(22-24)28-12-14(29-19(27)18(25)26)11-23-7-2-1-3-8-23/h4-6,9-10,14H,1-3,7-8,11-12H2,(H,25,26)
InChIKeyQKUUEMMXBJCTNY-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.04
Rot. Bonds7

About 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid

2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid (PubChem CID 91196794) has the molecular formula C19H21Cl2N3O5 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid
PubChem CID91196794
Molecular FormulaC19H21Cl2N3O5
Molecular Weight442.30 g/mol
Exact Mass441.09
IUPAC Name2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)CN1CCCCC1
InChIInChI=1S/C19H21Cl2N3O5/c20-15-5-4-13(10-16(15)21)24-9-6-17(22-24)28-12-14(29-19(27)18(25)26)11-23-7-2-1-3-8-23/h4-6,9-10,14H,1-3,7-8,11-12H2,(H,25,26)
InChIKeyQKUUEMMXBJCTNY-UHFFFAOYSA-N
XLogP3.04
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid
CID 118893604
1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid
CID 66781388
1-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-ol
CID 67587874
1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid
CID 91562464
1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidine
CID 11667265
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole
CID 11674772
1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid
CID 24743740
4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]morpholine;hydrochloride
CID 67204666
1-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]propyl]piperidine
CID 162119357
4-[2-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethoxy]ethyl]morpholine
CID 24739749
1-[2-[1-(3,4-dichlorophenyl)-5-propan-2-ylpyrazol-3-yl]oxyethyl]piperidine
CID 11689464
1-(3,4-dichlorophenyl)-5-propan-2-yl-3-(2-pyrrolidin-1-ylethoxy)pyrazole
CID 11689185

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid (CID 91196794) is 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid is O=C(O)C(=O)OC(COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)CN1CCCCC1.
What is the InChIKey of 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid?
The InChIKey is QKUUEMMXBJCTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O5/c20-15-5-4-13(10-16(15)21)24-9-6-17(22-24)28-12-14(29-19(27)18(25)26)11-23-7-2-1-3-8-23/h4-6,9-10,14H,1-3,7-8,11-12H2,(H,25,26).
What are the key properties of 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid?
2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid has a molecular weight of 442.30 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 91196794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).