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

C15H18BrN3O5S — CID 139392213

IUPAC2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate
SMILESCc1cc(Br)ccc1NC(=O)c1c(OCCOS(C)(=O)=O)cnn1C
InChIInChI=1S/C15H18BrN3O5S/c1-10-8-11(16)4-5-12(10)18-15(20)14-13(9-17-19(14)2)23-6-7-24-25(3,21)22/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)
InChIKeyJADYHTRZVOYGFC-UHFFFAOYSA-N
MW432.30 g/mol
LogP2.10
Rot. Bonds7

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

2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate (PubChem CID 139392213) has the molecular formula C15H18BrN3O5S and a molecular weight of 432.30 g/mol. Its IUPAC name is 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate
PubChem CID139392213
Molecular FormulaC15H18BrN3O5S
Molecular Weight432.30 g/mol
Exact Mass431.02
IUPAC Name2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate
SMILESCc1cc(Br)ccc1NC(=O)c1c(OCCOS(C)(=O)=O)cnn1C
InChIInChI=1S/C15H18BrN3O5S/c1-10-8-11(16)4-5-12(10)18-15(20)14-13(9-17-19(14)2)23-6-7-24-25(3,21)22/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)
InChIKeyJADYHTRZVOYGFC-UHFFFAOYSA-N
XLogP2.10
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide
CID 139392167
N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide
CID 139408354
N-(4-bromo-2-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28780531
N-(4-bromo-2-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121522
N-(4-bromo-2-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110863038
N-(4-bromo-2-methylphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109252001
N-(4-bromo-2-methylphenyl)-5-(3-methoxypropylamino)pyridine-2-carboxamide
CID 109184527
4-amino-1-methyl-N-(4-methyl-2-propoxyphenyl)pyrazole-5-carboxamide
CID 65355681
(4-bromo-2-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 115809747
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
2-amino-N-(4-bromo-2-methylphenyl)-6-methoxybenzamide
CID 81410020
N-(4-bromo-2-methylphenyl)-3-propoxybenzamide
CID 2293914

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate?
The IUPAC name of 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate (CID 139392213) is 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate.
What is the SMILES notation for 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate?
The canonical SMILES for 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate is Cc1cc(Br)ccc1NC(=O)c1c(OCCOS(C)(=O)=O)cnn1C.
What is the InChIKey of 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate?
The InChIKey is JADYHTRZVOYGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O5S/c1-10-8-11(16)4-5-12(10)18-15(20)14-13(9-17-19(14)2)23-6-7-24-25(3,21)22/h4-5,8-9H,6-7H2,1-3H3,(H,18,20).
What are the key properties of 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate?
2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate has a molecular weight of 432.30 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate is sourced from PubChem (CID 139392213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).