ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate

C19H24ClN3O3 — CID 10249042

IUPACethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1N1CCN(CCO)CC1
InChIInChI=1S/C19H24ClN3O3/c1-2-26-19(25)16-13-17(14-3-5-15(20)6-4-14)21-18(16)23-9-7-22(8-10-23)11-12-24/h3-6,13,21,24H,2,7-12H2,1H3
InChIKeyWBBVFVBLYCXOID-UHFFFAOYSA-N
MW377.87 g/mol
LogP2.63
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate

ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate (PubChem CID 10249042) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate
PubChem CID10249042
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1N1CCN(CCO)CC1
InChIInChI=1S/C19H24ClN3O3/c1-2-26-19(25)16-13-17(14-3-5-15(20)6-4-14)21-18(16)23-9-7-22(8-10-23)11-12-24/h3-6,13,21,24H,2,7-12H2,1H3
InChIKeyWBBVFVBLYCXOID-UHFFFAOYSA-N
XLogP2.63
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate (CID 10249042) is ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1N1CCN(CCO)CC1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is WBBVFVBLYCXOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-2-26-19(25)16-13-17(14-3-5-15(20)6-4-14)21-18(16)23-9-7-22(8-10-23)11-12-24/h3-6,13,21,24H,2,7-12H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 10249042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).