ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate

C15H23N3O4 — CID 135577008

IUPACethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H23N3O4/c1-7-21-13(19)12-9(2)11(17-10(12)3)8-16-18-14(20)22-15(4,5)6/h8,17H,7H2,1-6H3,(H,18,20)/b16-8+
InChIKeyOZMALUFEBQSJDL-LZYBPNLTSA-N
MW309.37 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 135577008) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
PubChem CID135577008
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nameethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H23N3O4/c1-7-21-13(19)12-9(2)11(17-10(12)3)8-16-18-14(20)22-15(4,5)6/h8,17H,7H2,1-6H3,(H,18,20)/b16-8+
InChIKeyOZMALUFEBQSJDL-LZYBPNLTSA-N
XLogP2.67
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-5-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135574163
ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710658
ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135739818
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135574186
ethyl 2,4-dimethyl-5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722901
ethyl 2,4-dimethyl-5-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722600
ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135715909
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135549424
4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate
CID 135846234

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate (CID 135577008) is ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=N/NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OZMALUFEBQSJDL-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-7-21-13(19)12-9(2)11(17-10(12)3)8-16-18-14(20)22-15(4,5)6/h8,17H,7H2,1-6H3,(H,18,20)/b16-8+.
What are the key properties of ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135577008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).