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

C21H21ClF2N4O3 — CID 136589722

IUPAC[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoropiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C21H21ClF2N4O3/c1-12-16(20(27(3)25-12)30-15-7-5-14(22)6-8-15)18-17(13(2)31-26-18)19(29)28-10-4-9-21(23,24)11-28/h5-8H,4,9-11H2,1-3H3
InChIKeyZFBZQZQRFLCPJK-UHFFFAOYSA-N
MW450.87 g/mol
LogP5.01
Rot. Bonds4

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

[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoropiperidin-1-yl)methanone (PubChem CID 136589722) has the molecular formula C21H21ClF2N4O3 and a molecular weight of 450.87 g/mol. Its IUPAC name is [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoropiperidin-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-difluoropiperidin-1-yl)methanone
PubChem CID136589722
Molecular FormulaC21H21ClF2N4O3
Molecular Weight450.87 g/mol
Exact Mass450.13
IUPAC Name[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoropiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C21H21ClF2N4O3/c1-12-16(20(27(3)25-12)30-15-7-5-14(22)6-8-15)18-17(13(2)31-26-18)19(29)28-10-4-9-21(23,24)11-28/h5-8H,4,9-11H2,1-3H3
InChIKeyZFBZQZQRFLCPJK-UHFFFAOYSA-N
XLogP5.01
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 55.01
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-difluoropiperidin-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-difluoropiperidin-1-yl)methanone (CID 136589722) is [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoropiperidin-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-difluoropiperidin-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-difluoropiperidin-1-yl)methanone is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1CCCC(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-difluoropiperidin-1-yl)methanone?
The InChIKey is ZFBZQZQRFLCPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3/c1-12-16(20(27(3)25-12)30-15-7-5-14(22)6-8-15)18-17(13(2)31-26-18)19(29)28-10-4-9-21(23,24)11-28/h5-8H,4,9-11H2,1-3H3.
What are the key properties of [3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoropiperidin-1-yl)methanone?
[3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoropiperidin-1-yl)methanone has a molecular weight of 450.87 g/mol, XLogP of 5.01, 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-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 136589722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).