4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C19H23N3O5S — CID 18757263

IUPAC4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCCCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1
InChIInChI=1S/C19H23N3O5S/c1-4-5-6-12-13(18(23)14-11-20-22(2)19(14)24)7-8-16(28(3,25)26)17(12)15-9-10-27-21-15/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyMUCDCWCAMYBXHK-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.81
Rot. Bonds7

About 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 18757263) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID18757263
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCCCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1
InChIInChI=1S/C19H23N3O5S/c1-4-5-6-12-13(18(23)14-11-20-22(2)19(14)24)7-8-16(28(3,25)26)17(12)15-9-10-27-21-15/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyMUCDCWCAMYBXHK-UHFFFAOYSA-N
XLogP1.81
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 18757263) is 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is CCCCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1.
What is the InChIKey of 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is MUCDCWCAMYBXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-4-5-6-12-13(18(23)14-11-20-22(2)19(14)24)7-8-16(28(3,25)26)17(12)15-9-10-27-21-15/h7-8,11,20H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 405.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butyl-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 18757263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).