ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate

C22H25N5O4 — CID 78849296

IUPACethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)NCc2nc(-c3ccncc3)no2)c(C)n(CC)c1C
InChIInChI=1S/C22H25N5O4/c1-5-27-14(3)17(20(15(27)4)22(29)30-6-2)7-8-18(28)24-13-19-25-21(26-31-19)16-9-11-23-12-10-16/h7-12H,5-6,13H2,1-4H3,(H,24,28)/b8-7+
InChIKeyOOUOTFWHXKTAOI-BQYQJAHWSA-N
MW423.47 g/mol
LogP3.08
Rot. Bonds8

About ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate

ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate (PubChem CID 78849296) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate
PubChem CID78849296
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nameethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)NCc2nc(-c3ccncc3)no2)c(C)n(CC)c1C
InChIInChI=1S/C22H25N5O4/c1-5-27-14(3)17(20(15(27)4)22(29)30-6-2)7-8-18(28)24-13-19-25-21(26-31-19)16-9-11-23-12-10-16/h7-12H,5-6,13H2,1-4H3,(H,24,28)/b8-7+
InChIKeyOOUOTFWHXKTAOI-BQYQJAHWSA-N
XLogP3.08
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 75402536
(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
(E)-3-(2,3-dichlorophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 78841224
ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 33377344
ethyl 2,5-dimethyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxylate
CID 75371433
tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 51278162
(E)-3-(2-methoxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874819
ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 75365138
ethyl 1-ethyl-2,5-dimethyl-4-[3-oxo-3-[2-(1H-pyrrole-2-carbonyl)hydrazinyl]prop-1-enyl]pyrrole-3-carboxylate
CID 78829506
cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859031
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate (CID 78849296) is ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)NCc2nc(-c3ccncc3)no2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate?
The InChIKey is OOUOTFWHXKTAOI-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-5-27-14(3)17(20(15(27)4)22(29)30-6-2)7-8-18(28)24-13-19-25-21(26-31-19)16-9-11-23-12-10-16/h7-12H,5-6,13H2,1-4H3,(H,24,28)/b8-7+.
What are the key properties of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate?
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate is sourced from PubChem (CID 78849296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).