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

C17H20ClN3O3 — CID 42600214

IUPACethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCCC(=O)NNc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)OCC
InChIInChI=1S/C17H20ClN3O3/c1-3-5-15(22)20-21-16-13(17(23)24-4-2)10-14(19-16)11-6-8-12(18)9-7-11/h6-10,19,21H,3-5H2,1-2H3,(H,20,22)
InChIKeyQIEZZRMANJVUBP-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.76
Rot. Bonds7

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

ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 42600214) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
PubChem CID42600214
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCCC(=O)NNc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)OCC
InChIInChI=1S/C17H20ClN3O3/c1-3-5-15(22)20-21-16-13(17(23)24-4-2)10-14(19-16)11-6-8-12(18)9-7-11/h6-10,19,21H,3-5H2,1-2H3,(H,20,22)
InChIKeyQIEZZRMANJVUBP-UHFFFAOYSA-N
XLogP3.76
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate (CID 42600214) is ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate is CCCC(=O)NNc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is QIEZZRMANJVUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-3-5-15(22)20-21-16-13(17(23)24-4-2)10-14(19-16)11-6-8-12(18)9-7-11/h6-10,19,21H,3-5H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate?
ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-butanoylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42600214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).