methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate

C18H15BrN2O2S — CID 22014681

IUPACmethyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H15BrN2O2S/c1-23-18(22)16-11-17(12-3-9-15(24-2)10-4-12)21(20-16)14-7-5-13(19)6-8-14/h3-11H,1-2H3
InChIKeyGQLHXCASXQCZBH-UHFFFAOYSA-N
MW403.30 g/mol
LogP4.81
Rot. Bonds4

About methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate

methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate (PubChem CID 22014681) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
PubChem CID22014681
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Namemethyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H15BrN2O2S/c1-23-18(22)16-11-17(12-3-9-15(24-2)10-4-12)21(20-16)14-7-5-13(19)6-8-14/h3-11H,1-2H3
InChIKeyGQLHXCASXQCZBH-UHFFFAOYSA-N
XLogP4.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxamide
CID 10830058
methyl 1-(4-bromophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 43513891
5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 166610813
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole
CID 71274843
methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate
CID 54763253
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509
ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143530
methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
CID 11163130
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate (CID 22014681) is methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(SC)cc2)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate?
The InChIKey is GQLHXCASXQCZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c1-23-18(22)16-11-17(12-3-9-15(24-2)10-4-12)21(20-16)14-7-5-13(19)6-8-14/h3-11H,1-2H3.
What are the key properties of methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate?
methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate has a molecular weight of 403.30 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 22014681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).