4-(4-tert-butylphenoxy)-1H-pyrazole

C13H16N2O — CID 97179605

IUPAC4-(4-tert-butylphenoxy)-1H-pyrazole
SMILESCC(C)(C)c1ccc(Oc2cn[nH]c2)cc1
InChIInChI=1S/C13H16N2O/c1-13(2,3)10-4-6-11(7-5-10)16-12-8-14-15-9-12/h4-9H,1-3H3,(H,14,15)
InChIKeyBGWLYUBIGPUUGE-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.50
Rot. Bonds2

About 4-(4-tert-butylphenoxy)-1H-pyrazole

4-(4-tert-butylphenoxy)-1H-pyrazole (PubChem CID 97179605) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1H-pyrazole.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1H-pyrazole
PubChem CID97179605
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-(4-tert-butylphenoxy)-1H-pyrazole
SMILESCC(C)(C)c1ccc(Oc2cn[nH]c2)cc1
InChIInChI=1S/C13H16N2O/c1-13(2,3)10-4-6-11(7-5-10)16-12-8-14-15-9-12/h4-9H,1-3H3,(H,14,15)
InChIKeyBGWLYUBIGPUUGE-UHFFFAOYSA-N
XLogP3.50
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1H-pyrazole?
The IUPAC name of 4-(4-tert-butylphenoxy)-1H-pyrazole (CID 97179605) is 4-(4-tert-butylphenoxy)-1H-pyrazole.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1H-pyrazole?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1H-pyrazole is CC(C)(C)c1ccc(Oc2cn[nH]c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1H-pyrazole?
The InChIKey is BGWLYUBIGPUUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2,3)10-4-6-11(7-5-10)16-12-8-14-15-9-12/h4-9H,1-3H3,(H,14,15).
What are the key properties of 4-(4-tert-butylphenoxy)-1H-pyrazole?
4-(4-tert-butylphenoxy)-1H-pyrazole has a molecular weight of 216.28 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1H-pyrazole is sourced from PubChem (CID 97179605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).