[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone

C19H17ClF2N4O3 — CID 136589713

IUPAC[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C19H17ClF2N4O3/c1-10-14(18(25(3)23-10)28-13-6-4-12(20)5-7-13)16-15(11(2)29-24-16)17(27)26-8-19(21,22)9-26/h4-7H,8-9H2,1-3H3
InChIKeyOMQUYTUVQKHPGK-UHFFFAOYSA-N
MW422.82 g/mol
LogP4.23
Rot. Bonds4

About [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone

[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 136589713) has the molecular formula C19H17ClF2N4O3 and a molecular weight of 422.82 g/mol. Its IUPAC name is [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID136589713
Molecular FormulaC19H17ClF2N4O3
Molecular Weight422.82 g/mol
Exact Mass422.10
IUPAC Name[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C19H17ClF2N4O3/c1-10-14(18(25(3)23-10)28-13-6-4-12(20)5-7-13)16-15(11(2)29-24-16)17(27)26-8-19(21,22)9-26/h4-7H,8-9H2,1-3H3
InChIKeyOMQUYTUVQKHPGK-UHFFFAOYSA-N
XLogP4.23
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 136589713) is [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1CC(F)(F)C1.
What is the InChIKey of [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is OMQUYTUVQKHPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O3/c1-10-14(18(25(3)23-10)28-13-6-4-12(20)5-7-13)16-15(11(2)29-24-16)17(27)26-8-19(21,22)9-26/h4-7H,8-9H2,1-3H3.
What are the key properties of [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 422.82 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 136589713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).