3-tert-butyl-5-propan-2-yl-1H-pyrazole

C10H18N2 — CID 5255232

IUPAC3-tert-butyl-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C10H18N2/c1-7(2)8-6-9(12-11-8)10(3,4)5/h6-7H,1-5H3,(H,11,12)
InChIKeyAXPAKQVJNAIFFT-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.83
Rot. Bonds1

About 3-tert-butyl-5-propan-2-yl-1H-pyrazole

3-tert-butyl-5-propan-2-yl-1H-pyrazole (PubChem CID 5255232) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 3-tert-butyl-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-propan-2-yl-1H-pyrazole
PubChem CID5255232
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name3-tert-butyl-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C10H18N2/c1-7(2)8-6-9(12-11-8)10(3,4)5/h6-7H,1-5H3,(H,11,12)
InChIKeyAXPAKQVJNAIFFT-UHFFFAOYSA-N
XLogP2.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-propan-2-yl-1H-pyrazole?
The IUPAC name of 3-tert-butyl-5-propan-2-yl-1H-pyrazole (CID 5255232) is 3-tert-butyl-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-propan-2-yl-1H-pyrazole is CC(C)c1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of 3-tert-butyl-5-propan-2-yl-1H-pyrazole?
The InChIKey is AXPAKQVJNAIFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-7(2)8-6-9(12-11-8)10(3,4)5/h6-7H,1-5H3,(H,11,12).
What are the key properties of 3-tert-butyl-5-propan-2-yl-1H-pyrazole?
3-tert-butyl-5-propan-2-yl-1H-pyrazole has a molecular weight of 166.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 5255232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).