2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate

C15H17BrFN3O4S — CID 139392188

IUPAC2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate
SMILESCc1cc(NC(=O)c2c(CCOS(C)(=O)=O)cnn2C)c(F)cc1Br
InChIInChI=1S/C15H17BrFN3O4S/c1-9-6-13(12(17)7-11(9)16)19-15(21)14-10(8-18-20(14)2)4-5-24-25(3,22)23/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyOXQJKZCZZBTHIS-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.40
Rot. Bonds6

About 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate

2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate (PubChem CID 139392188) has the molecular formula C15H17BrFN3O4S and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate
PubChem CID139392188
Molecular FormulaC15H17BrFN3O4S
Molecular Weight434.29 g/mol
Exact Mass433.01
IUPAC Name2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate
SMILESCc1cc(NC(=O)c2c(CCOS(C)(=O)=O)cnn2C)c(F)cc1Br
InChIInChI=1S/C15H17BrFN3O4S/c1-9-6-13(12(17)7-11(9)16)19-15(21)14-10(8-18-20(14)2)4-5-24-25(3,22)23/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyOXQJKZCZZBTHIS-UHFFFAOYSA-N
XLogP2.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 139392370
2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate
CID 139392213
N-(4-bromo-2-fluoro-5-methylphenyl)-1H-imidazole-5-carboxamide
CID 175572730
N-(4-bromo-2-fluoro-5-methylphenyl)-2-methylsulfanylacetamide
CID 130562660
(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate
CID 122414232
4-amino-N-(2-fluoro-4-methylphenyl)-1-methylpyrazole-5-carboxamide
CID 65355912
4-bromo-N-(4-bromo-2,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 103842486
ethyl 4-fluoro-2-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 154756470
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide
CID 103861008
4-amino-N-(4-bromo-2,5-difluorophenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 107608683
N-(2,5-dimethylphenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476120
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate (CID 139392188) is 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate is Cc1cc(NC(=O)c2c(CCOS(C)(=O)=O)cnn2C)c(F)cc1Br.
What is the InChIKey of 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate?
The InChIKey is OXQJKZCZZBTHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O4S/c1-9-6-13(12(17)7-11(9)16)19-15(21)14-10(8-18-20(14)2)4-5-24-25(3,22)23/h6-8H,4-5H2,1-3H3,(H,19,21).
What are the key properties of 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate?
2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate has a molecular weight of 434.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromo-2-fluoro-5-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 139392188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).