4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one

C19H19Cl2F3N2O3 — CID 12880056

IUPAC4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
SMILESCc1nn(C)c(OCC(=O)C(C)(C)CCl)c1C(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H19Cl2F3N2O3/c1-10-15(16(28)12-6-5-11(7-13(12)21)19(22,23)24)17(26(4)25-10)29-8-14(27)18(2,3)9-20/h5-7H,8-9H2,1-4H3
InChIKeyALERDJQJVHMMAX-UHFFFAOYSA-N
MW451.27 g/mol
LogP4.84
Rot. Bonds7

About 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one

4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one (PubChem CID 12880056) has the molecular formula C19H19Cl2F3N2O3 and a molecular weight of 451.27 g/mol. Its IUPAC name is 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
PubChem CID12880056
Molecular FormulaC19H19Cl2F3N2O3
Molecular Weight451.27 g/mol
Exact Mass450.07
IUPAC Name4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
SMILESCc1nn(C)c(OCC(=O)C(C)(C)CCl)c1C(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H19Cl2F3N2O3/c1-10-15(16(28)12-6-5-11(7-13(12)21)19(22,23)24)17(26(4)25-10)29-8-14(27)18(2,3)9-20/h5-7H,8-9H2,1-4H3
InChIKeyALERDJQJVHMMAX-UHFFFAOYSA-N
XLogP4.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one?
The IUPAC name of 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one (CID 12880056) is 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one is Cc1nn(C)c(OCC(=O)C(C)(C)CCl)c1C(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one?
The InChIKey is ALERDJQJVHMMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2O3/c1-10-15(16(28)12-6-5-11(7-13(12)21)19(22,23)24)17(26(4)25-10)29-8-14(27)18(2,3)9-20/h5-7H,8-9H2,1-4H3.
What are the key properties of 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one?
4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one has a molecular weight of 451.27 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12880056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).