ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate

C18H23N3O4 — CID 42597063

IUPACethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCCCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OCC
InChIInChI=1S/C18H23N3O4/c1-4-6-16(22)20-21-17-14(18(23)25-5-2)11-15(19-17)12-7-9-13(24-3)10-8-12/h7-11,19,21H,4-6H2,1-3H3,(H,20,22)
InChIKeyZHAMCOBMFSUNMT-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.11
Rot. Bonds8

About ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate

ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 42597063) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
PubChem CID42597063
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCCCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OCC
InChIInChI=1S/C18H23N3O4/c1-4-6-16(22)20-21-17-14(18(23)25-5-2)11-15(19-17)12-7-9-13(24-3)10-8-12/h7-11,19,21H,4-6H2,1-3H3,(H,20,22)
InChIKeyZHAMCOBMFSUNMT-UHFFFAOYSA-N
XLogP3.11
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9459791
ethyl 5-(4-methoxyphenyl)-2-[2-(3-methoxypropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
CID 42600455
1H-Pyrrole-1-propanoic acid, 3-(ethoxycarbonyl)-5-(4-methoxyphenyl)-2-methyl-, hydrazide
CID 11559267
Ethyl 1-(2-hydrazino-2-oxo-ethyl)-5-(4-methoxyphenyl)-2-methyl-pyrrole-3-carboxylate
CID 11688535
ethyl 2-(2-acetylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 14144334
ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 14144335
ethyl 2-(2-acetylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 14144337
ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
CID 14144343
ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 14144347
ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 14144348
ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 14144350
ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate
CID 14144356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate (CID 42597063) is ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate is CCCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ZHAMCOBMFSUNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-6-16(22)20-21-17-14(18(23)25-5-2)11-15(19-17)12-7-9-13(24-3)10-8-12/h7-11,19,21H,4-6H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42597063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).