3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate

C10H17IN2O3S — CID 90288265

IUPAC3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate
SMILESCCCc1nn(CCCOS(C)(=O)=O)cc1I
InChIInChI=1S/C10H17IN2O3S/c1-3-5-10-9(11)8-13(12-10)6-4-7-16-17(2,14)15/h8H,3-7H2,1-2H3
InChIKeyXSJUHZRUJWJAFG-UHFFFAOYSA-N
MW372.23 g/mol
LogP1.81
Rot. Bonds7

About 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate

3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate (PubChem CID 90288265) has the molecular formula C10H17IN2O3S and a molecular weight of 372.23 g/mol. Its IUPAC name is 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate
PubChem CID90288265
Molecular FormulaC10H17IN2O3S
Molecular Weight372.23 g/mol
Exact Mass372.00
IUPAC Name3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate
SMILESCCCc1nn(CCCOS(C)(=O)=O)cc1I
InChIInChI=1S/C10H17IN2O3S/c1-3-5-10-9(11)8-13(12-10)6-4-7-16-17(2,14)15/h8H,3-7H2,1-2H3
InChIKeyXSJUHZRUJWJAFG-UHFFFAOYSA-N
XLogP1.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate?
The IUPAC name of 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate (CID 90288265) is 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate?
The canonical SMILES for 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate is CCCc1nn(CCCOS(C)(=O)=O)cc1I.
What is the InChIKey of 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate?
The InChIKey is XSJUHZRUJWJAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O3S/c1-3-5-10-9(11)8-13(12-10)6-4-7-16-17(2,14)15/h8H,3-7H2,1-2H3.
What are the key properties of 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate?
3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate has a molecular weight of 372.23 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-3-propylpyrazol-1-yl)propyl methanesulfonate is sourced from PubChem (CID 90288265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).