ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

C18H23N3O4 — CID 11559267

IUPACethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NN)c1C
InChIInChI=1S/C18H23N3O4/c1-4-25-18(23)15-11-16(13-5-7-14(24-3)8-6-13)21(12(15)2)10-9-17(22)20-19/h5-8,11H,4,9-10,19H2,1-3H3,(H,20,22)
InChIKeyHYWAQLJFXRSKKT-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.03
Rot. Bonds7

About ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 11559267) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
PubChem CID11559267
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NN)c1C
InChIInChI=1S/C18H23N3O4/c1-4-25-18(23)15-11-16(13-5-7-14(24-3)8-6-13)21(12(15)2)10-9-17(22)20-19/h5-8,11H,4,9-10,19H2,1-3H3,(H,20,22)
InChIKeyHYWAQLJFXRSKKT-UHFFFAOYSA-N
XLogP2.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620061
ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 46259822
ethyl 5-(4-methoxyphenyl)-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
CID 46374698
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 46259845
ethyl 5-(4-methoxyphenyl)-1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
CID 46374681
1-ethyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 68561015
3-[3-acetyl-5-(4-methoxyphenyl)-2-methylpyrrol-1-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 46374782
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
1-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxamide
CID 3863509
ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3608249

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (CID 11559267) is ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NN)c1C.
What is the InChIKey of ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is HYWAQLJFXRSKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-25-18(23)15-11-16(13-5-7-14(24-3)8-6-13)21(12(15)2)10-9-17(22)20-19/h5-8,11H,4,9-10,19H2,1-3H3,(H,20,22).
What are the key properties of ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 11559267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).