3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole

C12H22N2 — CID 166904793

IUPAC3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole
SMILESCC(C)[C@@H](C)c1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C12H22N2/c1-8(2)9(3)10-7-11(14-13-10)12(4,5)6/h7-9H,1-6H3,(H,13,14)/t9-/m1/s1
InChIKeyYYJBZQKYJZEIPN-SECBINFHSA-N
MW194.32 g/mol
LogP3.47
Rot. Bonds2

About 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole

3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole (PubChem CID 166904793) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole
PubChem CID166904793
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole
SMILESCC(C)[C@@H](C)c1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C12H22N2/c1-8(2)9(3)10-7-11(14-13-10)12(4,5)6/h7-9H,1-6H3,(H,13,14)/t9-/m1/s1
InChIKeyYYJBZQKYJZEIPN-SECBINFHSA-N
XLogP3.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.47
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-[(2R)-3-methylbutan-2-yl]-1H-pyrazole?
The IUPAC name of 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole (CID 166904793) is 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole is CC(C)[C@@H](C)c1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole?
The InChIKey is YYJBZQKYJZEIPN-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2/c1-8(2)9(3)10-7-11(14-13-10)12(4,5)6/h7-9H,1-6H3,(H,13,14)/t9-/m1/s1.
What are the key properties of 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole?
3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole has a molecular weight of 194.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole is sourced from PubChem (CID 166904793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).