diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate

C15H21N3O4 — CID 2818939

IUPACdiethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C2CC2)nn1C)C(=O)OCC
InChIInChI=1S/C15H21N3O4/c1-4-21-14(19)11(15(20)22-5-2)9-16-13-8-12(10-6-7-10)17-18(13)3/h8-10,16H,4-7H2,1-3H3
InChIKeyAXTXDGMSGMNAHV-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.72
Rot. Bonds7

About diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate

diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate (PubChem CID 2818939) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
PubChem CID2818939
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namediethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C2CC2)nn1C)C(=O)OCC
InChIInChI=1S/C15H21N3O4/c1-4-21-14(19)11(15(20)22-5-2)9-16-13-8-12(10-6-7-10)17-18(13)3/h8-10,16H,4-7H2,1-3H3
InChIKeyAXTXDGMSGMNAHV-UHFFFAOYSA-N
XLogP1.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.72
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-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate (CID 2818939) is diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C2CC2)nn1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The InChIKey is AXTXDGMSGMNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-4-21-14(19)11(15(20)22-5-2)9-16-13-8-12(10-6-7-10)17-18(13)3/h8-10,16H,4-7H2,1-3H3.
What are the key properties of diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate has a molecular weight of 307.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 2818939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).