4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole

C13H15BrN2 — CID 61394961

IUPAC4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole
SMILESCC(C)(C)c1ccc(-c2[nH]ncc2Br)cc1
InChIInChI=1S/C13H15BrN2/c1-13(2,3)10-6-4-9(5-7-10)12-11(14)8-15-16-12/h4-8H,1-3H3,(H,15,16)
InChIKeyCNERTNJHKHIXPY-UHFFFAOYSA-N
MW279.18 g/mol
LogP4.14
Rot. Bonds1

About 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole

4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole (PubChem CID 61394961) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole
PubChem CID61394961
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole
SMILESCC(C)(C)c1ccc(-c2[nH]ncc2Br)cc1
InChIInChI=1S/C13H15BrN2/c1-13(2,3)10-6-4-9(5-7-10)12-11(14)8-15-16-12/h4-8H,1-3H3,(H,15,16)
InChIKeyCNERTNJHKHIXPY-UHFFFAOYSA-N
XLogP4.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole (CID 61394961) is 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole is CC(C)(C)c1ccc(-c2[nH]ncc2Br)cc1.
What is the InChIKey of 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole?
The InChIKey is CNERTNJHKHIXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-13(2,3)10-6-4-9(5-7-10)12-11(14)8-15-16-12/h4-8H,1-3H3,(H,15,16).
What are the key properties of 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole?
4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole has a molecular weight of 279.18 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-tert-butylphenyl)-1H-pyrazole is sourced from PubChem (CID 61394961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).