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

C16H16ClN3O5S — CID 11474998

IUPAC4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCC1=NOC(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C)c3=O)c2Cl)C1
InChIInChI=1S/C16H16ClN3O5S/c1-8-6-11(25-19-8)13-12(26(3,23)24)5-4-9(14(13)17)15(21)10-7-18-20(2)16(10)22/h4-5,7,11,18H,6H2,1-3H3
InChIKeyFVOQQSKLZSUVLG-UHFFFAOYSA-N
MW397.84 g/mol
LogP1.84
Rot. Bonds4

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

4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 11474998) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID11474998
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCC1=NOC(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C)c3=O)c2Cl)C1
InChIInChI=1S/C16H16ClN3O5S/c1-8-6-11(25-19-8)13-12(26(3,23)24)5-4-9(14(13)17)15(21)10-7-18-20(2)16(10)22/h4-5,7,11,18H,6H2,1-3H3
InChIKeyFVOQQSKLZSUVLG-UHFFFAOYSA-N
XLogP1.84
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 11474998) is 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is CC1=NOC(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C)c3=O)c2Cl)C1.
What is the InChIKey of 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is FVOQQSKLZSUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-8-6-11(25-19-8)13-12(26(3,23)24)5-4-9(14(13)17)15(21)10-7-18-20(2)16(10)22/h4-5,7,11,18H,6H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 397.84 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 11474998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).