diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate

C12H17N3O4 — CID 2807658

IUPACdiethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccn(C)n1)C(=O)OCC
InChIInChI=1S/C12H17N3O4/c1-4-18-11(16)9(12(17)19-5-2)8-13-10-6-7-15(3)14-10/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyKHQHHQTXASFQKG-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.84
Rot. Bonds6

About diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate (PubChem CID 2807658) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate
PubChem CID2807658
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namediethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccn(C)n1)C(=O)OCC
InChIInChI=1S/C12H17N3O4/c1-4-18-11(16)9(12(17)19-5-2)8-13-10-6-7-15(3)14-10/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyKHQHHQTXASFQKG-UHFFFAOYSA-N
XLogP0.84
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate (CID 2807658) is diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccn(C)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The InChIKey is KHQHHQTXASFQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-18-11(16)9(12(17)19-5-2)8-13-10-6-7-15(3)14-10/h6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate has a molecular weight of 267.28 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 2807658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).