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

C16H22N2O — CID 2057670

IUPAC3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole
SMILESCc1cccc(OCCCCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C16H22N2O/c1-12-7-6-8-15(11-12)19-10-5-4-9-16-13(2)17-18-14(16)3/h6-8,11H,4-5,9-10H2,1-3H3,(H,17,18)
InChIKeyQFGHANDYKKUADO-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.74
Rot. Bonds6

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

3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole (PubChem CID 2057670) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole
PubChem CID2057670
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole
SMILESCc1cccc(OCCCCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C16H22N2O/c1-12-7-6-8-15(11-12)19-10-5-4-9-16-13(2)17-18-14(16)3/h6-8,11H,4-5,9-10H2,1-3H3,(H,17,18)
InChIKeyQFGHANDYKKUADO-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 ≤ 500258.36
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-(3-methylphenoxy)butyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole (CID 2057670) is 3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole is Cc1cccc(OCCCCc2c(C)n[nH]c2C)c1.
What is the InChIKey of 3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole?
The InChIKey is QFGHANDYKKUADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-7-6-8-15(11-12)19-10-5-4-9-16-13(2)17-18-14(16)3/h6-8,11H,4-5,9-10H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole?
3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole has a molecular weight of 258.36 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-(3-methylphenoxy)butyl]-1H-pyrazole is sourced from PubChem (CID 2057670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).