1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one

C15H17ClN2O2 — CID 14127907

IUPAC1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cccn1
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-10-4-9-17-18)20-12-7-5-11(16)6-8-12/h4-10,14H,1-3H3
InChIKeyCRWDRBVXGBUWDS-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.73
Rot. Bonds4

About 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one

1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one (PubChem CID 14127907) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one
PubChem CID14127907
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cccn1
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-10-4-9-17-18)20-12-7-5-11(16)6-8-12/h4-10,14H,1-3H3
InChIKeyCRWDRBVXGBUWDS-UHFFFAOYSA-N
XLogP3.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one (CID 14127907) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one is CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cccn1.
What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one?
The InChIKey is CRWDRBVXGBUWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-10-4-9-17-18)20-12-7-5-11(16)6-8-12/h4-10,14H,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one?
1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one has a molecular weight of 292.77 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-one is sourced from PubChem (CID 14127907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).