[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C26H29N3O5S — CID 16503194

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H29N3O5S/c1-2-3-15-28(22-14-16-35(32,33)19-22)25(30)18-34-26(31)24-17-23(20-10-6-4-7-11-20)27-29(24)21-12-8-5-9-13-21/h4-13,17,22H,2-3,14-16,18-19H2,1H3
InChIKeyGWRYZDZDSDRHSJ-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.51
Rot. Bonds9

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 16503194) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID16503194
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H29N3O5S/c1-2-3-15-28(22-14-16-35(32,33)19-22)25(30)18-34-26(31)24-17-23(20-10-6-4-7-11-20)27-29(24)21-12-8-5-9-13-21/h4-13,17,22H,2-3,14-16,18-19H2,1H3
InChIKeyGWRYZDZDSDRHSJ-UHFFFAOYSA-N
XLogP3.51
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 6599662
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[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] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008508
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55521667
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 42974535
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55324995
[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] 2-bromo-5-fluorobenzoate
CID 55404773
[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] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 16503194) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is CCCCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is GWRYZDZDSDRHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-2-3-15-28(22-14-16-35(32,33)19-22)25(30)18-34-26(31)24-17-23(20-10-6-4-7-11-20)27-29(24)21-12-8-5-9-13-21/h4-13,17,22H,2-3,14-16,18-19H2,1H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 16503194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).