[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

C20H24BrN3O5S — CID 55521667

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H24BrN3O5S/c1-2-3-9-24(16-8-10-30(27,28)13-16)19(25)12-29-20(26)18-11-17(22-23-18)14-4-6-15(21)7-5-14/h4-7,11,16H,2-3,8-10,12-13H2,1H3,(H,22,23)
InChIKeyIEPXOAUTVIHWFS-UHFFFAOYSA-N
MW498.40 g/mol
LogP2.81
Rot. Bonds8

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 55521667) has the molecular formula C20H24BrN3O5S and a molecular weight of 498.40 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID55521667
Molecular FormulaC20H24BrN3O5S
Molecular Weight498.40 g/mol
Exact Mass497.06
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H24BrN3O5S/c1-2-3-9-24(16-8-10-30(27,28)13-16)19(25)12-29-20(26)18-11-17(22-23-18)14-4-6-15(21)7-5-14/h4-7,11,16H,2-3,8-10,12-13H2,1H3,(H,22,23)
InChIKeyIEPXOAUTVIHWFS-UHFFFAOYSA-N
XLogP2.81
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404773
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503194
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 52532535
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 51114006
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46518872
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55386162
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 6-bromo-2-phenylquinoline-4-carboxylate
CID 4038913

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 55521667) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is CCCCN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is IEPXOAUTVIHWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5S/c1-2-3-9-24(16-8-10-30(27,28)13-16)19(25)12-29-20(26)18-11-17(22-23-18)14-4-6-15(21)7-5-14/h4-7,11,16H,2-3,8-10,12-13H2,1H3,(H,22,23).
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 498.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 55521667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).