ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C22H29N3O4 — CID 9327528

IUPACethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H29N3O4/c1-7-29-21(28)18-12-14(2)25(15(18)3)13-19(26)23-24-20(27)16-8-10-17(11-9-16)22(4,5)6/h8-12H,7,13H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyQCMYOSWIADDJFZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.04
Rot. Bonds5

About ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9327528) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID9327528
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H29N3O4/c1-7-29-21(28)18-12-14(2)25(15(18)3)13-19(26)23-24-20(27)16-8-10-17(11-9-16)22(4,5)6/h8-12H,7,13H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyQCMYOSWIADDJFZ-UHFFFAOYSA-N
XLogP3.04
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,5-dimethyl-1-[2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]pyrrole-3-carboxylate
CID 9033538
ethyl 1-[2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]anilino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46584608
ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate
CID 9271905
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
4-tert-butyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
CID 9416710
ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 9159152
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807
ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46432748
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 9327528) is ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is QCMYOSWIADDJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-7-29-21(28)18-12-14(2)25(15(18)3)13-19(26)23-24-20(27)16-8-10-17(11-9-16)22(4,5)6/h8-12H,7,13H2,1-6H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9327528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).