4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one

C18H22ClN3O6S — CID 11305398

IUPAC4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILES[2H]C([2H])([2H])OC1CN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2Cl)CCO1
InChIInChI=1S/C18H22ClN3O6S/c1-4-22-18(24)12(9-20-22)17(23)11-5-6-13(29(3,25)26)16(15(11)19)21-7-8-28-14(10-21)27-2/h5-6,9,14,20H,4,7-8,10H2,1-3H3/i2D3
InChIKeyRDOAFNITNRPWCQ-BMSJAHLVSA-N
MW446.93 g/mol
LogP1.29
Rot. Bonds7

About 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11305398) has the molecular formula C18H22ClN3O6S and a molecular weight of 446.93 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11305398
Molecular FormulaC18H22ClN3O6S
Molecular Weight446.93 g/mol
Exact Mass446.11
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILES[2H]C([2H])([2H])OC1CN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2Cl)CCO1
InChIInChI=1S/C18H22ClN3O6S/c1-4-22-18(24)12(9-20-22)17(23)11-5-6-13(29(3,25)26)16(15(11)19)21-7-8-28-14(10-21)27-2/h5-6,9,14,20H,4,7-8,10H2,1-3H3/i2D3
InChIKeyRDOAFNITNRPWCQ-BMSJAHLVSA-N
XLogP1.29
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11305398) is 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one is [2H]C([2H])([2H])OC1CN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2Cl)CCO1.
What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is RDOAFNITNRPWCQ-BMSJAHLVSA-N. The full InChI is InChI=1S/C18H22ClN3O6S/c1-4-22-18(24)12(9-20-22)17(23)11-5-6-13(29(3,25)26)16(15(11)19)21-7-8-28-14(10-21)27-2/h5-6,9,14,20H,4,7-8,10H2,1-3H3/i2D3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 446.93 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methylsulfonyl-3-[2-(trideuteriomethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11305398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).