3,5-ditert-butyl-1H-pyrazole

C44H80N8 — CID 139063576

IUPAC3,5-ditert-butyl-1H-pyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/4C11H20N2/c4*1-10(2,3)8-7-9(13-12-8)11(4,5)6/h4*7H,1-6H3,(H,12,13)
InChIKeyKVRTZPQLTTUTDF-UHFFFAOYSA-N
MW721.18 g/mol
LogP12.02
Rot. Bonds

About 3,5-ditert-butyl-1H-pyrazole

3,5-ditert-butyl-1H-pyrazole (PubChem CID 139063576) has the molecular formula C44H80N8 and a molecular weight of 721.18 g/mol. Its IUPAC name is 3,5-ditert-butyl-1H-pyrazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1H-pyrazole
PubChem CID139063576
Molecular FormulaC44H80N8
Molecular Weight721.18 g/mol
Exact Mass720.65
IUPAC Name3,5-ditert-butyl-1H-pyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/4C11H20N2/c4*1-10(2,3)8-7-9(13-12-8)11(4,5)6/h4*7H,1-6H3,(H,12,13)
InChIKeyKVRTZPQLTTUTDF-UHFFFAOYSA-N
XLogP12.02
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.18
LogP ≤ 512.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1H-pyrazole?
The IUPAC name of 3,5-ditert-butyl-1H-pyrazole (CID 139063576) is 3,5-ditert-butyl-1H-pyrazole.
What is the SMILES notation for 3,5-ditert-butyl-1H-pyrazole?
The canonical SMILES for 3,5-ditert-butyl-1H-pyrazole is CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 3,5-ditert-butyl-1H-pyrazole?
The InChIKey is KVRTZPQLTTUTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H20N2/c4*1-10(2,3)8-7-9(13-12-8)11(4,5)6/h4*7H,1-6H3,(H,12,13).
What are the key properties of 3,5-ditert-butyl-1H-pyrazole?
3,5-ditert-butyl-1H-pyrazole has a molecular weight of 721.18 g/mol, XLogP of 12.02, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1H-pyrazole is sourced from PubChem (CID 139063576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).