2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one

C22H20Cl2N2O3 — CID 22156476

IUPAC2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one
SMILESCc1nn(C)c(OC(C)C(=O)c2ccccc2)c1C(=O)c1ccc(Cl)c(C)c1Cl
InChIInChI=1S/C22H20Cl2N2O3/c1-12-17(23)11-10-16(19(12)24)21(28)18-13(2)25-26(4)22(18)29-14(3)20(27)15-8-6-5-7-9-15/h5-11,14H,1-4H3
InChIKeyZAPBUZJLKXKPKH-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.22
Rot. Bonds6

About 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one

2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one (PubChem CID 22156476) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one
PubChem CID22156476
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one
SMILESCc1nn(C)c(OC(C)C(=O)c2ccccc2)c1C(=O)c1ccc(Cl)c(C)c1Cl
InChIInChI=1S/C22H20Cl2N2O3/c1-12-17(23)11-10-16(19(12)24)21(28)18-13(2)25-26(4)22(18)29-14(3)20(27)15-8-6-5-7-9-15/h5-11,14H,1-4H3
InChIKeyZAPBUZJLKXKPKH-UHFFFAOYSA-N
XLogP5.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzofenap
CID 94686
Pyrazoxyfen
CID 92383
4-(4-Chlorobenzoyl)-3-methyl-1-phenyl-1H-pyrazol-5-yl 4-chlorobenzoate
CID 12868617
2-[4-(2,4-Dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 21473113
4-Chloro-1-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethylpyrazol-3-yl]oxy-3,3-dimethylbutan-2-one
CID 12880056
(2,4-Dichlorophenyl)-[5-[(2-fluorophenyl)methoxy]-1-methylpyrazol-4-yl]methanone
CID 13631229
[4-[4-Chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53873440
(2,4-Dichloro-3,5-dimethylphenyl)-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 53898069
(2,4-Dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 54307906
[4-(2,4-Dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
CID 54333806
(2,4-Dichloro-3,5-dimethylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 54457803
2-[4-[2-Chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethylpyrazol-3-yl]oxy-1-phenylethanone
CID 70580470

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one?
The IUPAC name of 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one (CID 22156476) is 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one.
What is the SMILES notation for 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one?
The canonical SMILES for 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one is Cc1nn(C)c(OC(C)C(=O)c2ccccc2)c1C(=O)c1ccc(Cl)c(C)c1Cl.
What is the InChIKey of 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one?
The InChIKey is ZAPBUZJLKXKPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-12-17(23)11-10-16(19(12)24)21(28)18-13(2)25-26(4)22(18)29-14(3)20(27)15-8-6-5-7-9-15/h5-11,14H,1-4H3.
What are the key properties of 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one?
2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one has a molecular weight of 431.32 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one is sourced from PubChem (CID 22156476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).