5-tert-butyl-3-phenyl-1H-pyrazole

C13H16N2 — CID 603994

IUPAC5-tert-butyl-3-phenyl-1H-pyrazole
SMILESCC(C)(C)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H16N2/c1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)
InChIKeyOYTIKIOENYCHPV-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.37
Rot. Bonds1

About 5-tert-butyl-3-phenyl-1H-pyrazole

5-tert-butyl-3-phenyl-1H-pyrazole (PubChem CID 603994) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 5-tert-butyl-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-phenyl-1H-pyrazole
PubChem CID603994
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name5-tert-butyl-3-phenyl-1H-pyrazole
SMILESCC(C)(C)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H16N2/c1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)
InChIKeyOYTIKIOENYCHPV-UHFFFAOYSA-N
XLogP3.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-phenyl-1H-pyrazole?
The IUPAC name of 5-tert-butyl-3-phenyl-1H-pyrazole (CID 603994) is 5-tert-butyl-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-tert-butyl-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-tert-butyl-3-phenyl-1H-pyrazole is CC(C)(C)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-tert-butyl-3-phenyl-1H-pyrazole?
The InChIKey is OYTIKIOENYCHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15).
What are the key properties of 5-tert-butyl-3-phenyl-1H-pyrazole?
5-tert-butyl-3-phenyl-1H-pyrazole has a molecular weight of 200.28 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-phenyl-1H-pyrazole is sourced from PubChem (CID 603994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).