3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole

C11H20N2 — CID 162784355

IUPAC3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole
SMILESCc1c(C(C)(C)C)n[nH]c1C(C)C
InChIInChI=1S/C11H20N2/c1-7(2)9-8(3)10(13-12-9)11(4,5)6/h7H,1-6H3,(H,12,13)
InChIKeyWSVZOWHMRJYWOU-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.14
Rot. Bonds1

About 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole

3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole (PubChem CID 162784355) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole
PubChem CID162784355
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole
SMILESCc1c(C(C)(C)C)n[nH]c1C(C)C
InChIInChI=1S/C11H20N2/c1-7(2)9-8(3)10(13-12-9)11(4,5)6/h7H,1-6H3,(H,12,13)
InChIKeyWSVZOWHMRJYWOU-UHFFFAOYSA-N
XLogP3.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole?
The IUPAC name of 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole (CID 162784355) is 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole is Cc1c(C(C)(C)C)n[nH]c1C(C)C.
What is the InChIKey of 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole?
The InChIKey is WSVZOWHMRJYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-7(2)9-8(3)10(13-12-9)11(4,5)6/h7H,1-6H3,(H,12,13).
What are the key properties of 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole?
3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole has a molecular weight of 180.29 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 162784355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).