[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C19H22ClN3O5S — CID 3963201

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H22ClN3O5S/c1-12-18(13(2)23(22-12)9-14-5-3-4-6-16(14)20)19(25)28-10-17(24)21-15-7-8-29(26,27)11-15/h3-6,15H,7-11H2,1-2H3,(H,21,24)
InChIKeyLQLZZLCAAQVNDL-UHFFFAOYSA-N
MW439.92 g/mol
LogP1.66
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 3963201) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID3963201
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H22ClN3O5S/c1-12-18(13(2)23(22-12)9-14-5-3-4-6-16(14)20)19(25)28-10-17(24)21-15-7-8-29(26,27)11-15/h3-6,15H,7-11H2,1-2H3,(H,21,24)
InChIKeyLQLZZLCAAQVNDL-UHFFFAOYSA-N
XLogP1.66
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2572841
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3597224
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
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CID 4538195
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 5863039
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 6111344
(2-Oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2107871
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 4882811
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 5137790
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5813837
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2479022
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 3963201) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is LQLZZLCAAQVNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-12-18(13(2)23(22-12)9-14-5-3-4-6-16(14)20)19(25)28-10-17(24)21-15-7-8-29(26,27)11-15/h3-6,15H,7-11H2,1-2H3,(H,21,24).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 439.92 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 3963201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).