[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

C23H25N3O5S — CID 43040881

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3cc(C)n(C4CCS(=O)(=O)C4)c3C)[nH]n2)cc1
InChIInChI=1S/C23H25N3O5S/c1-14-4-6-17(7-5-14)20-11-21(25-24-20)23(28)31-12-22(27)19-10-15(2)26(16(19)3)18-8-9-32(29,30)13-18/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,24,25)
InChIKeySIRWAVMNVWQPGG-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.20
Rot. Bonds6

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 43040881) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID43040881
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3cc(C)n(C4CCS(=O)(=O)C4)c3C)[nH]n2)cc1
InChIInChI=1S/C23H25N3O5S/c1-14-4-6-17(7-5-14)20-11-21(25-24-20)23(28)31-12-22(27)19-10-15(2)26(16(19)3)18-8-9-32(29,30)13-18/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,24,25)
InChIKeySIRWAVMNVWQPGG-UHFFFAOYSA-N
XLogP3.20
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017395
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776118
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-formylbenzoate
CID 7966393
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 46672341
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 46817291
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860036
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate
CID 46790349
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317019
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 46795096
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661852

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (CID 43040881) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)c3cc(C)n(C4CCS(=O)(=O)C4)c3C)[nH]n2)cc1.
What is the InChIKey of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is SIRWAVMNVWQPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-14-4-6-17(7-5-14)20-11-21(25-24-20)23(28)31-12-22(27)19-10-15(2)26(16(19)3)18-8-9-32(29,30)13-18/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,24,25).
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 43040881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).