3-butan-2-yl-5-tert-butyl-4H-pyrazole

C11H20N2 — CID 157374888

IUPAC3-butan-2-yl-5-tert-butyl-4H-pyrazole
SMILESCCC(C)C1=NN=C(C(C)(C)C)C1
InChIInChI=1S/C11H20N2/c1-6-8(2)9-7-10(13-12-9)11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyRBKUAOIGGJGCES-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.28
Rot. Bonds2

About 3-butan-2-yl-5-tert-butyl-4H-pyrazole

3-butan-2-yl-5-tert-butyl-4H-pyrazole (PubChem CID 157374888) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-butan-2-yl-5-tert-butyl-4H-pyrazole.

Molecular Properties

Compound Name3-butan-2-yl-5-tert-butyl-4H-pyrazole
PubChem CID157374888
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name3-butan-2-yl-5-tert-butyl-4H-pyrazole
SMILESCCC(C)C1=NN=C(C(C)(C)C)C1
InChIInChI=1S/C11H20N2/c1-6-8(2)9-7-10(13-12-9)11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyRBKUAOIGGJGCES-UHFFFAOYSA-N
XLogP3.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-tert-butyl-4H-pyrazole?
The IUPAC name of 3-butan-2-yl-5-tert-butyl-4H-pyrazole (CID 157374888) is 3-butan-2-yl-5-tert-butyl-4H-pyrazole.
What is the SMILES notation for 3-butan-2-yl-5-tert-butyl-4H-pyrazole?
The canonical SMILES for 3-butan-2-yl-5-tert-butyl-4H-pyrazole is CCC(C)C1=NN=C(C(C)(C)C)C1.
What is the InChIKey of 3-butan-2-yl-5-tert-butyl-4H-pyrazole?
The InChIKey is RBKUAOIGGJGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-6-8(2)9-7-10(13-12-9)11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 3-butan-2-yl-5-tert-butyl-4H-pyrazole?
3-butan-2-yl-5-tert-butyl-4H-pyrazole has a molecular weight of 180.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-tert-butyl-4H-pyrazole is sourced from PubChem (CID 157374888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).