2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one

C28H34N6O8S2 — CID 118542346

IUPAC2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1=O.Cn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1=O
InChIInChI=1S/2C14H17N3O4S/c2*1-16-14(18)10-13(15-16)11-2-4-12(5-3-11)22(19,20)17-6-8-21-9-7-17/h2*2-5,10,15H,6-9H2,1H3
InChIKeyOYIFZQPFEKULRP-UHFFFAOYSA-N
MW646.75 g/mol
LogP0.80
Rot. Bonds6

About 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one

2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one (PubChem CID 118542346) has the molecular formula C28H34N6O8S2 and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
PubChem CID118542346
Molecular FormulaC28H34N6O8S2
Molecular Weight646.75 g/mol
Exact Mass646.19
IUPAC Name2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1=O.Cn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1=O
InChIInChI=1S/2C14H17N3O4S/c2*1-16-14(18)10-13(15-16)11-2-4-12(5-3-11)22(19,20)17-6-8-21-9-7-17/h2*2-5,10,15H,6-9H2,1H3
InChIKeyOYIFZQPFEKULRP-UHFFFAOYSA-N
XLogP0.80
TPSA168.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.75
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118537941
2,4-dimethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118538131
N-(2-methoxyethyl)-N-methyl-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonamide
CID 118538401
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118538509
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538603
2,4-dimethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118542181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one (CID 118542346) is 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one is Cn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1=O.Cn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1=O.
What is the InChIKey of 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one?
The InChIKey is OYIFZQPFEKULRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17N3O4S/c2*1-16-14(18)10-13(15-16)11-2-4-12(5-3-11)22(19,20)17-6-8-21-9-7-17/h2*2-5,10,15H,6-9H2,1H3.
What are the key properties of 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one?
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one has a molecular weight of 646.75 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 118542346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).