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

C19H28N2O — CID 2304782

IUPAC4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCOc1ccccc1C(C)(C)C
InChIInChI=1S/C19H28N2O/c1-14-16(15(2)21-20-14)10-8-9-13-22-18-12-7-6-11-17(18)19(3,4)5/h6-7,11-12H,8-10,13H2,1-5H3,(H,20,21)
InChIKeySSZUZIXWMLXEHR-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.73
Rot. Bonds6

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

4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 2304782) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
PubChem CID2304782
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCOc1ccccc1C(C)(C)C
InChIInChI=1S/C19H28N2O/c1-14-16(15(2)21-20-14)10-8-9-13-22-18-12-7-6-11-17(18)19(3,4)5/h6-7,11-12H,8-10,13H2,1-5H3,(H,20,21)
InChIKeySSZUZIXWMLXEHR-UHFFFAOYSA-N
XLogP4.73
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.73
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 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole (CID 2304782) is 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1CCCCOc1ccccc1C(C)(C)C.
What is the InChIKey of 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is SSZUZIXWMLXEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-14-16(15(2)21-20-14)10-8-9-13-22-18-12-7-6-11-17(18)19(3,4)5/h6-7,11-12H,8-10,13H2,1-5H3,(H,20,21).
What are the key properties of 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 300.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 2304782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).