[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate

C24H28N2O3 — CID 42727298

IUPAC[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate
SMILESCOCc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccc(C)cc2C)n1
InChIInChI=1S/C24H28N2O3/c1-16-7-12-21(17(2)13-16)26-22(14-20(25-26)15-28-6)29-23(27)18-8-10-19(11-9-18)24(3,4)5/h7-14H,15H2,1-6H3
InChIKeyNQBGKBZWEOTZAJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.15
Rot. Bonds5

About [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate

[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate (PubChem CID 42727298) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate
PubChem CID42727298
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate
SMILESCOCc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccc(C)cc2C)n1
InChIInChI=1S/C24H28N2O3/c1-16-7-12-21(17(2)13-16)26-22(14-20(25-26)15-28-6)29-23(27)18-8-10-19(11-9-18)24(3,4)5/h7-14H,15H2,1-6H3
InChIKeyNQBGKBZWEOTZAJ-UHFFFAOYSA-N
XLogP5.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 4-methylbenzoate
CID 770801
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
CID 42726686
[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
CID 42727250
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate
CID 42727334
[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 1061666
[1-(3,4-dichlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] benzoate
CID 1061709
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-butylbenzoate
CID 42726698
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] naphthalene-2-carboxylate
CID 42727332
[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
CID 1061852
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate
CID 42727198
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate?
The IUPAC name of [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate (CID 42727298) is [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate?
The canonical SMILES for [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate is COCc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccc(C)cc2C)n1.
What is the InChIKey of [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate?
The InChIKey is NQBGKBZWEOTZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-7-12-21(17(2)13-16)26-22(14-20(25-26)15-28-6)29-23(27)18-8-10-19(11-9-18)24(3,4)5/h7-14H,15H2,1-6H3.
What are the key properties of [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate?
[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate has a molecular weight of 392.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 42727298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).