(4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate

C7H11BrN2O4S — CID 146470168

IUPAC(4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate
SMILESCOc1c(Br)c(COS(C)(=O)=O)nn1C
InChIInChI=1S/C7H11BrN2O4S/c1-10-7(13-2)6(8)5(9-10)4-14-15(3,11)12/h4H2,1-3H3
InChIKeyBWVKKTYZZWYPTO-UHFFFAOYSA-N
MW299.15 g/mol
LogP0.67
Rot. Bonds4

About (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate

(4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate (PubChem CID 146470168) has the molecular formula C7H11BrN2O4S and a molecular weight of 299.15 g/mol. Its IUPAC name is (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate
PubChem CID146470168
Molecular FormulaC7H11BrN2O4S
Molecular Weight299.15 g/mol
Exact Mass297.96
IUPAC Name(4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate
SMILESCOc1c(Br)c(COS(C)(=O)=O)nn1C
InChIInChI=1S/C7H11BrN2O4S/c1-10-7(13-2)6(8)5(9-10)4-14-15(3,11)12/h4H2,1-3H3
InChIKeyBWVKKTYZZWYPTO-UHFFFAOYSA-N
XLogP0.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate?
The IUPAC name of (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate (CID 146470168) is (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate.
What is the SMILES notation for (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate?
The canonical SMILES for (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate is COc1c(Br)c(COS(C)(=O)=O)nn1C.
What is the InChIKey of (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate?
The InChIKey is BWVKKTYZZWYPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O4S/c1-10-7(13-2)6(8)5(9-10)4-14-15(3,11)12/h4H2,1-3H3.
What are the key properties of (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate?
(4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate has a molecular weight of 299.15 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methoxy-1-methylpyrazol-3-yl)methyl methanesulfonate is sourced from PubChem (CID 146470168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).