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

C16H18ClN3O4 — CID 14144356

IUPACethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)NNc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)OCC
InChIInChI=1S/C16H18ClN3O4/c1-3-23-15(21)12-9-13(10-5-7-11(17)8-6-10)18-14(12)19-20-16(22)24-4-2/h5-9,18-19H,3-4H2,1-2H3,(H,20,22)
InChIKeyPZWGINIWZJSZGH-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.58
Rot. Bonds6

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

ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate (PubChem CID 14144356) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate
PubChem CID14144356
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Nameethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)NNc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)OCC
InChIInChI=1S/C16H18ClN3O4/c1-3-23-15(21)12-9-13(10-5-7-11(17)8-6-10)18-14(12)19-20-16(22)24-4-2/h5-9,18-19H,3-4H2,1-2H3,(H,20,22)
InChIKeyPZWGINIWZJSZGH-UHFFFAOYSA-N
XLogP3.58
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate (CID 14144356) is ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate is CCOC(=O)NNc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate?
The InChIKey is PZWGINIWZJSZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-3-23-15(21)12-9-13(10-5-7-11(17)8-6-10)18-14(12)19-20-16(22)24-4-2/h5-9,18-19H,3-4H2,1-2H3,(H,20,22).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate has a molecular weight of 351.79 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14144356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).