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

C17H20ClN3O3 — CID 42600212

IUPACethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1NNC(=O)C(C)C
InChIInChI=1S/C17H20ClN3O3/c1-4-24-17(23)13-9-14(11-5-7-12(18)8-6-11)19-15(13)20-21-16(22)10(2)3/h5-10,19-20H,4H2,1-3H3,(H,21,22)
InChIKeyGEGPJWDBUXRLCI-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.61
Rot. Bonds6

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

ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate (PubChem CID 42600212) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
PubChem CID42600212
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1NNC(=O)C(C)C
InChIInChI=1S/C17H20ClN3O3/c1-4-24-17(23)13-9-14(11-5-7-12(18)8-6-11)19-15(13)20-21-16(22)10(2)3/h5-10,19-20H,4H2,1-3H3,(H,21,22)
InChIKeyGEGPJWDBUXRLCI-UHFFFAOYSA-N
XLogP3.61
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.61
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 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate (CID 42600212) is ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1NNC(=O)C(C)C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GEGPJWDBUXRLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-4-24-17(23)13-9-14(11-5-7-12(18)8-6-11)19-15(13)20-21-16(22)10(2)3/h5-10,19-20H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42600212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).