[5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone

C22H21Cl3N2O2 — CID 54511433

IUPAC[5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone
SMILESCCCn1ncc(C(=O)c2cc(C)c(Cl)c(C)c2Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N2O2/c1-4-9-27-22(29-12-15-5-7-16(23)8-6-15)18(11-26-27)21(28)17-10-13(2)19(24)14(3)20(17)25/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyYJKGRDHYOMRXNF-UHFFFAOYSA-N
MW451.78 g/mol
LogP6.68
Rot. Bonds7

About [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone

[5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone (PubChem CID 54511433) has the molecular formula C22H21Cl3N2O2 and a molecular weight of 451.78 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone
PubChem CID54511433
Molecular FormulaC22H21Cl3N2O2
Molecular Weight451.78 g/mol
Exact Mass450.07
IUPAC Name[5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone
SMILESCCCn1ncc(C(=O)c2cc(C)c(Cl)c(C)c2Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N2O2/c1-4-9-27-22(29-12-15-5-7-16(23)8-6-15)18(11-26-27)21(28)17-10-13(2)19(24)14(3)20(17)25/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyYJKGRDHYOMRXNF-UHFFFAOYSA-N
XLogP6.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone with MolForge

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Related Compounds

(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone
CID 54486072
[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] acetate
CID 54571262
[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54208470
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate
CID 54158764
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
(5-chloro-2-methylphenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115810975
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
[2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
CID 140993949
ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
CID 63278765
2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide
CID 54382637
2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone
CID 54051143
(2-bromo-4-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 107996709

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone?
The IUPAC name of [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone (CID 54511433) is [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone.
What is the SMILES notation for [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone?
The canonical SMILES for [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone is CCCn1ncc(C(=O)c2cc(C)c(Cl)c(C)c2Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone?
The InChIKey is YJKGRDHYOMRXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N2O2/c1-4-9-27-22(29-12-15-5-7-16(23)8-6-15)18(11-26-27)21(28)17-10-13(2)19(24)14(3)20(17)25/h5-8,10-11H,4,9,12H2,1-3H3.
What are the key properties of [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone?
[5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone has a molecular weight of 451.78 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone is sourced from PubChem (CID 54511433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).