(E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid

C12H15N3O4 — CID 122172610

IUPAC(E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cnn(C2CCOCC2)c1
InChIInChI=1S/C12H15N3O4/c16-11(1-2-12(17)18)14-9-7-13-15(8-9)10-3-5-19-6-4-10/h1-2,7-8,10H,3-6H2,(H,14,16)(H,17,18)/b2-1+
InChIKeyBQCUEXGXEDBBRJ-OWOJBTEDSA-N
MW265.27 g/mol
LogP0.81
Rot. Bonds4

About (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 122172610) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid
PubChem CID122172610
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cnn(C2CCOCC2)c1
InChIInChI=1S/C12H15N3O4/c16-11(1-2-12(17)18)14-9-7-13-15(8-9)10-3-5-19-6-4-10/h1-2,7-8,10H,3-6H2,(H,14,16)(H,17,18)/b2-1+
InChIKeyBQCUEXGXEDBBRJ-OWOJBTEDSA-N
XLogP0.81
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-3-phenylprop-2-enamide
CID 71810092
2,2,2-trifluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]acetamide
CID 90597743
N-[1-(oxan-4-yl)pyrazol-4-yl]cyclopentanecarboxamide
CID 71810169
1-cyclopentyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597838
1-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597812
[1-(oxan-4-yl)pyrazol-4-yl]thiourea
CID 145069012
1-benzyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597826
4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 90597657
N-[1-(oxan-4-yl)pyrazol-4-yl]thiophene-2-carboxamide
CID 71810204
N-[1-(oxan-4-yl)pyrazol-4-yl]thiophene-3-carboxamide
CID 71810228
1-(2-methoxyethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 71810282
(3R)-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]oxolane-3-carboxamide
CID 97428174

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid (CID 122172610) is (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cnn(C2CCOCC2)c1.
What is the InChIKey of (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is BQCUEXGXEDBBRJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-11(1-2-12(17)18)14-9-7-13-15(8-9)10-3-5-19-6-4-10/h1-2,7-8,10H,3-6H2,(H,14,16)(H,17,18)/b2-1+.
What are the key properties of (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122172610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).