4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C18H25N3O5S — CID 25022363

IUPAC4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCCCN(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C18H25N3O5S/c1-12-13(17(22)14-11-19-21(3)18(14)23)7-8-15(27(5,24)25)16(12)20(2)9-6-10-26-4/h7-8,11,19H,6,9-10H2,1-5H3
InChIKeyVKIRXVHMOZMHBL-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.13
Rot. Bonds8

About 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 25022363) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID25022363
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCCCN(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C18H25N3O5S/c1-12-13(17(22)14-11-19-21(3)18(14)23)7-8-15(27(5,24)25)16(12)20(2)9-6-10-26-4/h7-8,11,19H,6,9-10H2,1-5H3
InChIKeyVKIRXVHMOZMHBL-UHFFFAOYSA-N
XLogP1.13
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 25022363) is 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is COCCCN(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C.
What is the InChIKey of 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is VKIRXVHMOZMHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-12-13(17(22)14-11-19-21(3)18(14)23)7-8-15(27(5,24)25)16(12)20(2)9-6-10-26-4/h7-8,11,19H,6,9-10H2,1-5H3.
What are the key properties of 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 395.48 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-methoxypropyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 25022363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).