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

C15H16ClN3O3 — CID 14144343

IUPACethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1NNC(C)=O
InChIInChI=1S/C15H16ClN3O3/c1-3-22-15(21)12-8-13(10-4-6-11(16)7-5-10)17-14(12)19-18-9(2)20/h4-8,17,19H,3H2,1-2H3,(H,18,20)
InChIKeyKVWPPMXROZGWHG-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 14144343) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
PubChem CID14144343
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1NNC(C)=O
InChIInChI=1S/C15H16ClN3O3/c1-3-22-15(21)12-8-13(10-4-6-11(16)7-5-10)17-14(12)19-18-9(2)20/h4-8,17,19H,3H2,1-2H3,(H,18,20)
InChIKeyKVWPPMXROZGWHG-UHFFFAOYSA-N
XLogP2.97
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.97
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-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate (CID 14144343) is ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1NNC(C)=O.
What is the InChIKey of ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is KVWPPMXROZGWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-22-15(21)12-8-13(10-4-6-11(16)7-5-10)17-14(12)19-18-9(2)20/h4-8,17,19H,3H2,1-2H3,(H,18,20).
What are the key properties of ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate?
ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14144343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).