3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate

C18H26N2O4S — CID 141085913

IUPAC3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate
SMILESCCCn1cc(Cc2ccc(OCCCOS(C)(=O)=O)cc2C)cn1
InChIInChI=1S/C18H26N2O4S/c1-4-8-20-14-16(13-19-20)12-17-6-7-18(11-15(17)2)23-9-5-10-24-25(3,21)22/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3
InChIKeyWKDOJDZLNKCHCY-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.94
Rot. Bonds10

About 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate

3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate (PubChem CID 141085913) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate
PubChem CID141085913
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate
SMILESCCCn1cc(Cc2ccc(OCCCOS(C)(=O)=O)cc2C)cn1
InChIInChI=1S/C18H26N2O4S/c1-4-8-20-14-16(13-19-20)12-17-6-7-18(11-15(17)2)23-9-5-10-24-25(3,21)22/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3
InChIKeyWKDOJDZLNKCHCY-UHFFFAOYSA-N
XLogP2.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate?
The IUPAC name of 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate (CID 141085913) is 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate?
The canonical SMILES for 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate is CCCn1cc(Cc2ccc(OCCCOS(C)(=O)=O)cc2C)cn1.
What is the InChIKey of 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate?
The InChIKey is WKDOJDZLNKCHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-4-8-20-14-16(13-19-20)12-17-6-7-18(11-15(17)2)23-9-5-10-24-25(3,21)22/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3.
What are the key properties of 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate?
3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate has a molecular weight of 366.48 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate is sourced from PubChem (CID 141085913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).