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

C18H20ClN3O5S — CID 11475816

IUPAC2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)c1=O
InChIInChI=1S/C18H20ClN3O5S/c1-18(2,3)22-17(24)11(9-20-22)16(23)10-5-6-13(28(4,25)26)14(15(10)19)12-7-8-27-21-12/h5-6,9,20H,7-8H2,1-4H3
InChIKeyLQCWMVVKUGKKDX-UHFFFAOYSA-N
MW425.89 g/mol
LogP2.34
Rot. Bonds4

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

2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 11475816) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID11475816
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Name2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)c1=O
InChIInChI=1S/C18H20ClN3O5S/c1-18(2,3)22-17(24)11(9-20-22)16(23)10-5-6-13(28(4,25)26)14(15(10)19)12-7-8-27-21-12/h5-6,9,20H,7-8H2,1-4H3
InChIKeyLQCWMVVKUGKKDX-UHFFFAOYSA-N
XLogP2.34
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 11475816) is 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is LQCWMVVKUGKKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c1-18(2,3)22-17(24)11(9-20-22)16(23)10-5-6-13(28(4,25)26)14(15(10)19)12-7-8-27-21-12/h5-6,9,20H,7-8H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 425.89 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 11475816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).