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

C23H26ClN5O4 — CID 39586161

IUPACmethyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(C)c1C(=O)OC
InChIInChI=1S/C23H26ClN5O4/c1-4-17-19(23(31)32-3)14(2)20(25-17)22(30)29-11-9-28(10-12-29)13-18-26-21(27-33-18)15-5-7-16(24)8-6-15/h5-8,25H,4,9-13H2,1-3H3
InChIKeyYQXVRNKQVSDTKH-UHFFFAOYSA-N
MW471.95 g/mol
LogP3.33
Rot. Bonds6

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

methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 39586161) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID39586161
Molecular FormulaC23H26ClN5O4
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC Namemethyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(C)c1C(=O)OC
InChIInChI=1S/C23H26ClN5O4/c1-4-17-19(23(31)32-3)14(2)20(25-17)22(30)29-11-9-28(10-12-29)13-18-26-21(27-33-18)15-5-7-16(24)8-6-15/h5-8,25H,4,9-13H2,1-3H3
InChIKeyYQXVRNKQVSDTKH-UHFFFAOYSA-N
XLogP3.33
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55832095
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 37083852
1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 16606413
2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46471806
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 55501872
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 39586467
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-ethoxypropan-1-one
CID 55852308
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55791351
3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 34526668
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 39586161) is methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is YQXVRNKQVSDTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-4-17-19(23(31)32-3)14(2)20(25-17)22(30)29-11-9-28(10-12-29)13-18-26-21(27-33-18)15-5-7-16(24)8-6-15/h5-8,25H,4,9-13H2,1-3H3.
What are the key properties of methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 471.95 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 39586161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).