1-benzyl-3,4,5-trimethylpyrazole

C13H16N2 — CID 563178

IUPAC1-benzyl-3,4,5-trimethylpyrazole
SMILESCc1nn(Cc2ccccc2)c(C)c1C
InChIInChI=1S/C13H16N2/c1-10-11(2)14-15(12(10)3)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
InChIKeyKDGAKYBYIHVBDF-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.86
Rot. Bonds2

About 1-benzyl-3,4,5-trimethylpyrazole

1-benzyl-3,4,5-trimethylpyrazole (PubChem CID 563178) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 1-benzyl-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-benzyl-3,4,5-trimethylpyrazole
PubChem CID563178
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name1-benzyl-3,4,5-trimethylpyrazole
SMILESCc1nn(Cc2ccccc2)c(C)c1C
InChIInChI=1S/C13H16N2/c1-10-11(2)14-15(12(10)3)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
InChIKeyKDGAKYBYIHVBDF-UHFFFAOYSA-N
XLogP2.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4,5-trimethylpyrazole?
The IUPAC name of 1-benzyl-3,4,5-trimethylpyrazole (CID 563178) is 1-benzyl-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-benzyl-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-benzyl-3,4,5-trimethylpyrazole is Cc1nn(Cc2ccccc2)c(C)c1C.
What is the InChIKey of 1-benzyl-3,4,5-trimethylpyrazole?
The InChIKey is KDGAKYBYIHVBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-11(2)14-15(12(10)3)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3.
What are the key properties of 1-benzyl-3,4,5-trimethylpyrazole?
1-benzyl-3,4,5-trimethylpyrazole has a molecular weight of 200.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4,5-trimethylpyrazole is sourced from PubChem (CID 563178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).