3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole

C15H20N2O — CID 2232473

IUPAC3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCOc1ccccc1
InChIInChI=1S/C15H20N2O/c1-12-15(13(2)17-16-12)10-6-7-11-18-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,16,17)
InChIKeyYNPAYCXHGKGKPY-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.43
Rot. Bonds6

About 3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole

3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole (PubChem CID 2232473) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole
PubChem CID2232473
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCOc1ccccc1
InChIInChI=1S/C15H20N2O/c1-12-15(13(2)17-16-12)10-6-7-11-18-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,16,17)
InChIKeyYNPAYCXHGKGKPY-UHFFFAOYSA-N
XLogP3.43
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.43
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-phenoxybutyl)-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole (CID 2232473) is 3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole is Cc1n[nH]c(C)c1CCCCOc1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole?
The InChIKey is YNPAYCXHGKGKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-15(13(2)17-16-12)10-6-7-11-18-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole?
3,5-dimethyl-4-(4-phenoxybutyl)-1H-pyrazole has a molecular weight of 244.34 g/mol, XLogP of 3.43, 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-phenoxybutyl)-1H-pyrazole is sourced from PubChem (CID 2232473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).