diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate

C11H15N3O4 — CID 10491075

IUPACdiethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccn[nH]1)C(=O)OCC
InChIInChI=1S/C11H15N3O4/c1-3-17-10(15)8(11(16)18-4-2)7-12-9-5-6-13-14-9/h5-7H,3-4H2,1-2H3,(H2,12,13,14)
InChIKeyBIRVIRDZCKIBDE-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.83
Rot. Bonds6

About diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate

diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate (PubChem CID 10491075) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate
PubChem CID10491075
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Namediethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccn[nH]1)C(=O)OCC
InChIInChI=1S/C11H15N3O4/c1-3-17-10(15)8(11(16)18-4-2)7-12-9-5-6-13-14-9/h5-7H,3-4H2,1-2H3,(H2,12,13,14)
InChIKeyBIRVIRDZCKIBDE-UHFFFAOYSA-N
XLogP0.83
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1H-pyrazol-5-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate (CID 10491075) is diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccn[nH]1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate?
The InChIKey is BIRVIRDZCKIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-3-17-10(15)8(11(16)18-4-2)7-12-9-5-6-13-14-9/h5-7H,3-4H2,1-2H3,(H2,12,13,14).
What are the key properties of diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate?
diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate has a molecular weight of 253.26 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate is sourced from PubChem (CID 10491075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).