3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole

C15H20N2O — CID 2058921

IUPAC3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole
SMILESCc1ccccc1OCCCc1c(C)n[nH]c1C
InChIInChI=1S/C15H20N2O/c1-11-7-4-5-9-15(11)18-10-6-8-14-12(2)16-17-13(14)3/h4-5,7,9H,6,8,10H2,1-3H3,(H,16,17)
InChIKeyXPXFKDKIWGXFMB-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.35
Rot. Bonds5

About 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole

3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole (PubChem CID 2058921) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole
PubChem CID2058921
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole
SMILESCc1ccccc1OCCCc1c(C)n[nH]c1C
InChIInChI=1S/C15H20N2O/c1-11-7-4-5-9-15(11)18-10-6-8-14-12(2)16-17-13(14)3/h4-5,7,9H,6,8,10H2,1-3H3,(H,16,17)
InChIKeyXPXFKDKIWGXFMB-UHFFFAOYSA-N
XLogP3.35
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole (CID 2058921) is 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole is Cc1ccccc1OCCCc1c(C)n[nH]c1C.
What is the InChIKey of 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole?
The InChIKey is XPXFKDKIWGXFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-7-4-5-9-15(11)18-10-6-8-14-12(2)16-17-13(14)3/h4-5,7,9H,6,8,10H2,1-3H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole?
3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole has a molecular weight of 244.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(2-methylphenoxy)propyl]-1H-pyrazole is sourced from PubChem (CID 2058921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).