[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C21H26ClN3O5S — CID 41167225

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26ClN3O5S/c1-14(2)11-24(17-9-10-31(28,29)13-17)18(26)12-30-21(27)19-15(3)23-25(20(19)22)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3/t17-/m0/s1
InChIKeySHVVWSSAVYAWMR-KRWDZBQOSA-N
MW467.98 g/mol
LogP2.66
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 41167225) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID41167225
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26ClN3O5S/c1-14(2)11-24(17-9-10-31(28,29)13-17)18(26)12-30-21(27)19-15(3)23-25(20(19)22)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3/t17-/m0/s1
InChIKeySHVVWSSAVYAWMR-KRWDZBQOSA-N
XLogP2.66
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 52.66
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-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 3691972
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 41014371
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812254
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4650916
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 41167225) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is SHVVWSSAVYAWMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-14(2)11-24(17-9-10-31(28,29)13-17)18(26)12-30-21(27)19-15(3)23-25(20(19)22)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3/t17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 467.98 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 41167225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).