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

C22H24N4O5 — CID 152762873

IUPACdiethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2CCc2ccc(N)cc2)c1C(=O)OCC
InChIInChI=1S/C22H24N4O5/c1-3-30-21(28)16-12-24-18(19(16)22(29)31-4-2)11-15-17(25-26-20(15)27)10-7-13-5-8-14(23)9-6-13/h5-6,8-9,11-12,24H,3-4,7,10,23H2,1-2H3,(H,26,27)
InChIKeyQIYXPNXOELCGCZ-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.45
Rot. Bonds8

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

diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate (PubChem CID 152762873) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate
PubChem CID152762873
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namediethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2CCc2ccc(N)cc2)c1C(=O)OCC
InChIInChI=1S/C22H24N4O5/c1-3-30-21(28)16-12-24-18(19(16)22(29)31-4-2)11-15-17(25-26-20(15)27)10-7-13-5-8-14(23)9-6-13/h5-6,8-9,11-12,24H,3-4,7,10,23H2,1-2H3,(H,26,27)
InChIKeyQIYXPNXOELCGCZ-UHFFFAOYSA-N
XLogP2.45
TPSA135.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 135724116
ethyl 5-[(E)-[3-(3-aminophenyl)-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724129
diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
CID 121015698
ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 136759288
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
ethyl 2-amino-5-[2-[4-(hydroxymethyl)phenyl]ethyl]thiophene-3-carboxylate
CID 118053540
ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate
CID 19788701

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate (CID 152762873) is diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate is CCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2CCc2ccc(N)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is QIYXPNXOELCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-30-21(28)16-12-24-18(19(16)22(29)31-4-2)11-15-17(25-26-20(15)27)10-7-13-5-8-14(23)9-6-13/h5-6,8-9,11-12,24H,3-4,7,10,23H2,1-2H3,(H,26,27).
What are the key properties of diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate?
diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 152762873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).