5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole

C16H18FN3O3S — CID 171679228

IUPAC5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)n(CC2CC(c3ccc(F)c(S(C)(=O)=O)c3)=NO2)n1
InChIInChI=1S/C16H18FN3O3S/c1-10-6-11(2)20(18-10)9-13-8-15(19-23-13)12-4-5-14(17)16(7-12)24(3,21)22/h4-7,13H,8-9H2,1-3H3
InChIKeyGKRJMJFIUYOVPN-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.24
Rot. Bonds4

About 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole

5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 171679228) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID171679228
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)n(CC2CC(c3ccc(F)c(S(C)(=O)=O)c3)=NO2)n1
InChIInChI=1S/C16H18FN3O3S/c1-10-6-11(2)20(18-10)9-13-8-15(19-23-13)12-4-5-14(17)16(7-12)24(3,21)22/h4-7,13H,8-9H2,1-3H3
InChIKeyGKRJMJFIUYOVPN-UHFFFAOYSA-N
XLogP2.24
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 171679243
(5R)-3-(2,6-difluorophenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 171679289
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(3-pyrimidin-2-ylphenyl)-4,5-dihydro-1,2-oxazole
CID 171679165
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(3-pyrimidin-5-ylphenyl)-4,5-dihydro-1,2-oxazole
CID 171679195
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-[3-(1,3-thiazol-2-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 171679157
(5R)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(2-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazole
CID 171679290
3-[3-fluoro-4-[2-fluoro-4-[5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59749498
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine
CID 133401501
[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 22022982
5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 146075885
3-(4-fluoro-3-methylsulfonylphenyl)-2-methylpyridine
CID 90162747
ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
CID 101494897

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole (CID 171679228) is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole is Cc1cc(C)n(CC2CC(c3ccc(F)c(S(C)(=O)=O)c3)=NO2)n1.
What is the InChIKey of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is GKRJMJFIUYOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-10-6-11(2)20(18-10)9-13-8-15(19-23-13)12-4-5-14(17)16(7-12)24(3,21)22/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole?
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 351.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(4-fluoro-3-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 171679228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).