ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate

C18H23N3O4 — CID 42600213

IUPACethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)C(C)C
InChIInChI=1S/C18H23N3O4/c1-5-25-18(23)14-10-15(12-6-8-13(24-4)9-7-12)19-16(14)20-21-17(22)11(2)3/h6-11,19-20H,5H2,1-4H3,(H,21,22)
InChIKeyOLMLNQYJVZCCNH-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.97
Rot. Bonds7

About ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate

ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate (PubChem CID 42600213) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
PubChem CID42600213
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)C(C)C
InChIInChI=1S/C18H23N3O4/c1-5-25-18(23)14-10-15(12-6-8-13(24-4)9-7-12)19-16(14)20-21-17(22)11(2)3/h6-11,19-20H,5H2,1-4H3,(H,21,22)
InChIKeyOLMLNQYJVZCCNH-UHFFFAOYSA-N
XLogP2.97
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate (CID 42600213) is ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)C(C)C.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OLMLNQYJVZCCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-25-18(23)14-10-15(12-6-8-13(24-4)9-7-12)19-16(14)20-21-17(22)11(2)3/h6-11,19-20H,5H2,1-4H3,(H,21,22).
What are the key properties of ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42600213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).