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

C17H21N3O5 — CID 14144350

IUPACethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OCC
InChIInChI=1S/C17H21N3O5/c1-4-24-16(21)13-10-14(11-6-8-12(23-3)9-7-11)18-15(13)19-20-17(22)25-5-2/h6-10,18-19H,4-5H2,1-3H3,(H,20,22)
InChIKeyQDCITQZIDDABON-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.94
Rot. Bonds7

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

ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 14144350) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
PubChem CID14144350
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Nameethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OCC
InChIInChI=1S/C17H21N3O5/c1-4-24-16(21)13-10-14(11-6-8-12(23-3)9-7-11)18-15(13)19-20-17(22)25-5-2/h6-10,18-19H,4-5H2,1-3H3,(H,20,22)
InChIKeyQDCITQZIDDABON-UHFFFAOYSA-N
XLogP2.94
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate (CID 14144350) is ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is QDCITQZIDDABON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-24-16(21)13-10-14(11-6-8-12(23-3)9-7-11)18-15(13)19-20-17(22)25-5-2/h6-10,18-19H,4-5H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14144350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).