1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid

C18H21Cl2N3O7 — CID 66781388

IUPAC1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)CN1CCOCC1
InChIInChI=1S/C16H19Cl2N3O3.C2H2O4/c17-14-2-1-12(9-15(14)18)21-4-3-16(19-21)24-11-13(22)10-20-5-7-23-8-6-20;3-1(4)2(5)6/h1-4,9,13,22H,5-8,10-11H2;(H,3,4)(H,5,6)
InChIKeyBEMTZXPJKDCAGQ-UHFFFAOYSA-N
MW462.29 g/mol
LogP1.41
Rot. Bonds6

About 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid

1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid (PubChem CID 66781388) has the molecular formula C18H21Cl2N3O7 and a molecular weight of 462.29 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid
PubChem CID66781388
Molecular FormulaC18H21Cl2N3O7
Molecular Weight462.29 g/mol
Exact Mass461.08
IUPAC Name1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)CN1CCOCC1
InChIInChI=1S/C16H19Cl2N3O3.C2H2O4/c17-14-2-1-12(9-15(14)18)21-4-3-16(19-21)24-11-13(22)10-20-5-7-23-8-6-20;3-1(4)2(5)6/h1-4,9,13,22H,5-8,10-11H2;(H,3,4)(H,5,6)
InChIKeyBEMTZXPJKDCAGQ-UHFFFAOYSA-N
XLogP1.41
TPSA134.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid
CID 91562464
1-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-ol
CID 67587874
4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]morpholine;hydrochloride
CID 67204666
2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid
CID 91196794
4-[2-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethoxy]ethyl]morpholine
CID 24739749
2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid
CID 118893604
1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid
CID 24743740
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole
CID 11674772
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
(2S)-1-(2-chlorophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 34207051
1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidine
CID 11667265
1-morpholin-4-yl-3-(4-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 109416651

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid (CID 66781388) is 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid is O=C(O)C(=O)O.OC(COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)CN1CCOCC1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid?
The InChIKey is BEMTZXPJKDCAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3.C2H2O4/c17-14-2-1-12(9-15(14)18)21-4-3-16(19-21)24-11-13(22)10-20-5-7-23-8-6-20;3-1(4)2(5)6/h1-4,9,13,22H,5-8,10-11H2;(H,3,4)(H,5,6).
What are the key properties of 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid?
1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid has a molecular weight of 462.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid is sourced from PubChem (CID 66781388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).