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

C16H22N2O — CID 2058969

IUPAC3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole
SMILESCc1ccccc1OCCCCc1c(C)n[nH]c1C
InChIInChI=1S/C16H22N2O/c1-12-8-4-5-10-16(12)19-11-7-6-9-15-13(2)17-18-14(15)3/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,17,18)
InChIKeyDZCFNBAWAYRPRG-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.74
Rot. Bonds6

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

3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole (PubChem CID 2058969) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole
PubChem CID2058969
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole
SMILESCc1ccccc1OCCCCc1c(C)n[nH]c1C
InChIInChI=1S/C16H22N2O/c1-12-8-4-5-10-16(12)19-11-7-6-9-15-13(2)17-18-14(15)3/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,17,18)
InChIKeyDZCFNBAWAYRPRG-UHFFFAOYSA-N
XLogP3.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.74
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-[4-(2-methylphenoxy)butyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole (CID 2058969) is 3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole is Cc1ccccc1OCCCCc1c(C)n[nH]c1C.
What is the InChIKey of 3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole?
The InChIKey is DZCFNBAWAYRPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-8-4-5-10-16(12)19-11-7-6-9-15-13(2)17-18-14(15)3/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole?
3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole has a molecular weight of 258.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole is sourced from PubChem (CID 2058969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).