dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate

C17H20N4O7 — CID 3754874

IUPACdimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate
SMILESCON=C(C(=O)Nc1cnn(C(CC(=O)OC)CC(=O)OC)c1)c1ccco1
InChIInChI=1S/C17H20N4O7/c1-25-14(22)7-12(8-15(23)26-2)21-10-11(9-18-21)19-17(24)16(20-27-3)13-5-4-6-28-13/h4-6,9-10,12H,7-8H2,1-3H3,(H,19,24)
InChIKeyQCXRGOOGLBKKQZ-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.13
Rot. Bonds9

About dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate

dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate (PubChem CID 3754874) has the molecular formula C17H20N4O7 and a molecular weight of 392.37 g/mol. Its IUPAC name is dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate
PubChem CID3754874
Molecular FormulaC17H20N4O7
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Namedimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate
SMILESCON=C(C(=O)Nc1cnn(C(CC(=O)OC)CC(=O)OC)c1)c1ccco1
InChIInChI=1S/C17H20N4O7/c1-25-14(22)7-12(8-15(23)26-2)21-10-11(9-18-21)19-17(24)16(20-27-3)13-5-4-6-28-13/h4-6,9-10,12H,7-8H2,1-3H3,(H,19,24)
InChIKeyQCXRGOOGLBKKQZ-UHFFFAOYSA-N
XLogP1.13
TPSA134.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate?
The IUPAC name of dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate (CID 3754874) is dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate.
What is the SMILES notation for dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate?
The canonical SMILES for dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate is CON=C(C(=O)Nc1cnn(C(CC(=O)OC)CC(=O)OC)c1)c1ccco1.
What is the InChIKey of dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate?
The InChIKey is QCXRGOOGLBKKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7/c1-25-14(22)7-12(8-15(23)26-2)21-10-11(9-18-21)19-17(24)16(20-27-3)13-5-4-6-28-13/h4-6,9-10,12H,7-8H2,1-3H3,(H,19,24).
What are the key properties of dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate?
dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate has a molecular weight of 392.37 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate is sourced from PubChem (CID 3754874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).