2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid

C17H27N3O9 — CID 66609038

IUPAC2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid
SMILESCCN(CC)CC(OC(=O)C(=O)O)Oc1ccn(C(C)(C)C)n1.O=C(O)C(=O)O
InChIInChI=1S/C15H25N3O5.C2H2O4/c1-6-17(7-2)10-12(23-14(21)13(19)20)22-11-8-9-18(16-11)15(3,4)5;3-1(4)2(5)6/h8-9,12H,6-7,10H2,1-5H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyJCPCZVISYOCWGB-UHFFFAOYSA-N
MW417.42 g/mol
LogP0.47
Rot. Bonds7

About 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid

2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid (PubChem CID 66609038) has the molecular formula C17H27N3O9 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid.

Molecular Properties

Compound Name2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid
PubChem CID66609038
Molecular FormulaC17H27N3O9
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC Name2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid
SMILESCCN(CC)CC(OC(=O)C(=O)O)Oc1ccn(C(C)(C)C)n1.O=C(O)C(=O)O
InChIInChI=1S/C15H25N3O5.C2H2O4/c1-6-17(7-2)10-12(23-14(21)13(19)20)22-11-8-9-18(16-11)15(3,4)5;3-1(4)2(5)6/h8-9,12H,6-7,10H2,1-5H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyJCPCZVISYOCWGB-UHFFFAOYSA-N
XLogP0.47
TPSA168.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-methoxypyrazole
CID 130223595
[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride
CID 24835628
bis(N,N-diethylethanamine);oxalic acid
CID 71339505
N,N-diethylethanamine;4-iodobenzoic acid
CID 71324124
N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 117066920
1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
CID 157048357
2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid
CID 122171661
1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
CID 90860807
2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3094843
N,N-diethyl-2,2-dimethylpropan-1-amine;4-ethoxybenzoic acid;hydrochloride
CID 20976319
3-methoxy-1-(2-methyl-1-nitrosopropan-2-yl)pyrazole
CID 54220957
1-(diethylamino)ethyl 2,2-diphenylacetate
CID 23615531

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid?
The IUPAC name of 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid (CID 66609038) is 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid.
What is the SMILES notation for 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid?
The canonical SMILES for 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid is CCN(CC)CC(OC(=O)C(=O)O)Oc1ccn(C(C)(C)C)n1.O=C(O)C(=O)O.
What is the InChIKey of 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid?
The InChIKey is JCPCZVISYOCWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5.C2H2O4/c1-6-17(7-2)10-12(23-14(21)13(19)20)22-11-8-9-18(16-11)15(3,4)5;3-1(4)2(5)6/h8-9,12H,6-7,10H2,1-5H3,(H,19,20);(H,3,4)(H,5,6).
What are the key properties of 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid?
2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid has a molecular weight of 417.42 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-tert-butylpyrazol-3-yl)oxy-2-(diethylamino)ethoxy]-2-oxoacetic acid;oxalic acid is sourced from PubChem (CID 66609038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).