5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole

C13H24N2 — CID 168880288

IUPAC5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole
SMILESCCC(C)(C)Cc1cc(C(C)C)nn1C
InChIInChI=1S/C13H24N2/c1-7-13(4,5)9-11-8-12(10(2)3)14-15(11)6/h8,10H,7,9H2,1-6H3
InChIKeyCBBVAGGYHXWNGO-UHFFFAOYSA-N
MW208.35 g/mol
LogP3.52
Rot. Bonds4

About 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole

5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole (PubChem CID 168880288) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole
PubChem CID168880288
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole
SMILESCCC(C)(C)Cc1cc(C(C)C)nn1C
InChIInChI=1S/C13H24N2/c1-7-13(4,5)9-11-8-12(10(2)3)14-15(11)6/h8,10H,7,9H2,1-6H3
InChIKeyCBBVAGGYHXWNGO-UHFFFAOYSA-N
XLogP3.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole?
The IUPAC name of 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole (CID 168880288) is 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole?
The canonical SMILES for 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole is CCC(C)(C)Cc1cc(C(C)C)nn1C.
What is the InChIKey of 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole?
The InChIKey is CBBVAGGYHXWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2/c1-7-13(4,5)9-11-8-12(10(2)3)14-15(11)6/h8,10H,7,9H2,1-6H3.
What are the key properties of 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole?
5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole has a molecular weight of 208.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutyl)-1-methyl-3-propan-2-ylpyrazole is sourced from PubChem (CID 168880288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).