[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C19H23N3O6S — CID 9382553

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N3O6S/c1-13(18(23)21(2)15-9-10-29(25,26)12-15)28-19(24)17-16(27-3)11-22(20-17)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3/t13-,15-/m1/s1
InChIKeyJDOLHGIQXPDMDI-UKRRQHHQSA-N
MW421.48 g/mol
LogP1.07
Rot. Bonds6

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 9382553) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID9382553
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N3O6S/c1-13(18(23)21(2)15-9-10-29(25,26)12-15)28-19(24)17-16(27-3)11-22(20-17)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3/t13-,15-/m1/s1
InChIKeyJDOLHGIQXPDMDI-UKRRQHHQSA-N
XLogP1.07
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
CID 42896627
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8724870
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003174
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416793
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 42894285
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 26006112
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 26006115
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26011440
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992073
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-1-phenyl-4-propoxypyrazole-3-carboxamide
CID 138995998

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 9382553) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is JDOLHGIQXPDMDI-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-13(18(23)21(2)15-9-10-29(25,26)12-15)28-19(24)17-16(27-3)11-22(20-17)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 9382553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).