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

C17H19N3O6 — CID 135724116

IUPACdiethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(/C=C2/C(=O)NN=C2OC2CC2)c1C(=O)OCC
InChIInChI=1S/C17H19N3O6/c1-3-24-16(22)11-8-18-12(13(11)17(23)25-4-2)7-10-14(21)19-20-15(10)26-9-5-6-9/h7-9,18H,3-6H2,1-2H3,(H,19,21)/b10-7-
InChIKeySPUSHKMRZVUUIW-YFHOEESVSA-N
MW361.35 g/mol
LogP1.37
Rot. Bonds6

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

diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate (PubChem CID 135724116) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
PubChem CID135724116
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Namediethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(/C=C2/C(=O)NN=C2OC2CC2)c1C(=O)OCC
InChIInChI=1S/C17H19N3O6/c1-3-24-16(22)11-8-18-12(13(11)17(23)25-4-2)7-10-14(21)19-20-15(10)26-9-5-6-9/h7-9,18H,3-6H2,1-2H3,(H,19,21)/b10-7-
InChIKeySPUSHKMRZVUUIW-YFHOEESVSA-N
XLogP1.37
TPSA119.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 136658370
diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 152766314
diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate
CID 152762873
2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724087
diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
CID 121015698
ethyl 3-(cyclopropylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 162426049
ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 136759288
ethyl 5-[(E)-[3-(3-aminophenyl)-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724129
ethyl 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 131436081
ethyl 1-methyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135692708
ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 137155022
ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 135724206

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate (CID 135724116) is diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate is CCOC(=O)c1c[nH]c(/C=C2/C(=O)NN=C2OC2CC2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is SPUSHKMRZVUUIW-YFHOEESVSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-3-24-16(22)11-8-18-12(13(11)17(23)25-4-2)7-10-14(21)19-20-15(10)26-9-5-6-9/h7-9,18H,3-6H2,1-2H3,(H,19,21)/b10-7-.
What are the key properties of diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 361.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 135724116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).