3,5-di(butan-2-yl)-3H-pyrazole

C11H20N2 — CID 173078599

IUPAC3,5-di(butan-2-yl)-3H-pyrazole
SMILESCCC(C)C1=CC(C(C)CC)N=N1
InChIInChI=1S/C11H20N2/c1-5-8(3)10-7-11(13-12-10)9(4)6-2/h7-10H,5-6H2,1-4H3
InChIKeyWHENEFJDDBMPOB-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.80
Rot. Bonds4

About 3,5-di(butan-2-yl)-3H-pyrazole

3,5-di(butan-2-yl)-3H-pyrazole (PubChem CID 173078599) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3,5-di(butan-2-yl)-3H-pyrazole.

Molecular Properties

Compound Name3,5-di(butan-2-yl)-3H-pyrazole
PubChem CID173078599
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name3,5-di(butan-2-yl)-3H-pyrazole
SMILESCCC(C)C1=CC(C(C)CC)N=N1
InChIInChI=1S/C11H20N2/c1-5-8(3)10-7-11(13-12-10)9(4)6-2/h7-10H,5-6H2,1-4H3
InChIKeyWHENEFJDDBMPOB-UHFFFAOYSA-N
XLogP3.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-di(butan-2-yl)-3H-pyrazole?
The IUPAC name of 3,5-di(butan-2-yl)-3H-pyrazole (CID 173078599) is 3,5-di(butan-2-yl)-3H-pyrazole.
What is the SMILES notation for 3,5-di(butan-2-yl)-3H-pyrazole?
The canonical SMILES for 3,5-di(butan-2-yl)-3H-pyrazole is CCC(C)C1=CC(C(C)CC)N=N1.
What is the InChIKey of 3,5-di(butan-2-yl)-3H-pyrazole?
The InChIKey is WHENEFJDDBMPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-5-8(3)10-7-11(13-12-10)9(4)6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of 3,5-di(butan-2-yl)-3H-pyrazole?
3,5-di(butan-2-yl)-3H-pyrazole has a molecular weight of 180.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(butan-2-yl)-3H-pyrazole is sourced from PubChem (CID 173078599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).