diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate

C17H19N3O5 — CID 152766314

IUPACdiethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2C2CC2)c1C(=O)OCC
InChIInChI=1S/C17H19N3O5/c1-3-24-16(22)11-8-18-12(13(11)17(23)25-4-2)7-10-14(9-5-6-9)19-20-15(10)21/h7-9,18H,3-6H2,1-2H3,(H,20,21)
InChIKeyZOFVOKRCWSQYNZ-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.65
Rot. Bonds6

About diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate

diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate (PubChem CID 152766314) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
PubChem CID152766314
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Namediethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2C2CC2)c1C(=O)OCC
InChIInChI=1S/C17H19N3O5/c1-3-24-16(22)11-8-18-12(13(11)17(23)25-4-2)7-10-14(9-5-6-9)19-20-15(10)21/h7-9,18H,3-6H2,1-2H3,(H,20,21)
InChIKeyZOFVOKRCWSQYNZ-UHFFFAOYSA-N
XLogP1.65
TPSA109.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate (CID 152766314) is diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate is CCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2C2CC2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is ZOFVOKRCWSQYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-3-24-16(22)11-8-18-12(13(11)17(23)25-4-2)7-10-14(9-5-6-9)19-20-15(10)21/h7-9,18H,3-6H2,1-2H3,(H,20,21).
What are the key properties of diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 345.36 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 152766314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).