ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H24ClN3O3 — CID 3239680

IUPACethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C20H24ClN3O3/c1-4-27-20(26)18-13(2)17(14(3)22-18)19(25)24-10-8-23(9-11-24)16-7-5-6-15(21)12-16/h5-7,12,22H,4,8-11H2,1-3H3
InChIKeyYUPVPULFYFVWFA-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.42
Rot. Bonds4

About ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3239680) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3239680
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Nameethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C20H24ClN3O3/c1-4-27-20(26)18-13(2)17(14(3)22-18)19(25)24-10-8-23(9-11-24)16-7-5-6-15(21)12-16/h5-7,12,22H,4,8-11H2,1-3H3
InChIKeyYUPVPULFYFVWFA-UHFFFAOYSA-N
XLogP3.42
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3239680) is ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C.
What is the InChIKey of ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YUPVPULFYFVWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-4-27-20(26)18-13(2)17(14(3)22-18)19(25)24-10-8-23(9-11-24)16-7-5-6-15(21)12-16/h5-7,12,22H,4,8-11H2,1-3H3.
What are the key properties of ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3239680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).