4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid

C23H25BrCl2N2O3Si — CID 69238248

IUPAC4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2c(CBr)c(C(=O)O)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H25BrCl2N2O3Si/c1-23(2,3)32(4,5)31-16-9-6-14(7-10-16)21-17(13-24)20(22(29)30)27-28(21)19-11-8-15(25)12-18(19)26/h6-12H,13H2,1-5H3,(H,29,30)
InChIKeyQTLMQDZRNRHKPO-UHFFFAOYSA-N
MW556.36 g/mol
LogP7.82
Rot. Bonds6

About 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid

4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 69238248) has the molecular formula C23H25BrCl2N2O3Si and a molecular weight of 556.36 g/mol. Its IUPAC name is 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID69238248
Molecular FormulaC23H25BrCl2N2O3Si
Molecular Weight556.36 g/mol
Exact Mass554.02
IUPAC Name4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2c(CBr)c(C(=O)O)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H25BrCl2N2O3Si/c1-23(2,3)32(4,5)31-16-9-6-14(7-10-16)21-17(13-24)20(22(29)30)27-28(21)19-11-8-15(25)12-18(19)26/h6-12H,13H2,1-5H3,(H,29,30)
InChIKeyQTLMQDZRNRHKPO-UHFFFAOYSA-N
XLogP7.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.36
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 69238248) is 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid is CC(C)(C)[Si](C)(C)Oc1ccc(-c2c(CBr)c(C(=O)O)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is QTLMQDZRNRHKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrCl2N2O3Si/c1-23(2,3)32(4,5)31-16-9-6-14(7-10-16)21-17(13-24)20(22(29)30)27-28(21)19-11-8-15(25)12-18(19)26/h6-12H,13H2,1-5H3,(H,29,30).
What are the key properties of 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid?
4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 556.36 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 69238248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).