4-butyl-1,3,5-trimethylpyrazole

C10H18N2 — CID 127012036

IUPAC4-butyl-1,3,5-trimethylpyrazole
SMILESCCCCc1c(C)nn(C)c1C
InChIInChI=1S/C10H18N2/c1-5-6-7-10-8(2)11-12(4)9(10)3/h5-7H2,1-4H3
InChIKeyVATBZRHAWKEGHO-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.38
Rot. Bonds3

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

4-butyl-1,3,5-trimethylpyrazole (PubChem CID 127012036) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 4-butyl-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-butyl-1,3,5-trimethylpyrazole
PubChem CID127012036
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name4-butyl-1,3,5-trimethylpyrazole
SMILESCCCCc1c(C)nn(C)c1C
InChIInChI=1S/C10H18N2/c1-5-6-7-10-8(2)11-12(4)9(10)3/h5-7H2,1-4H3
InChIKeyVATBZRHAWKEGHO-UHFFFAOYSA-N
XLogP2.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,3,5-trimethylpyrazole?
The IUPAC name of 4-butyl-1,3,5-trimethylpyrazole (CID 127012036) is 4-butyl-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-butyl-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-butyl-1,3,5-trimethylpyrazole is CCCCc1c(C)nn(C)c1C.
What is the InChIKey of 4-butyl-1,3,5-trimethylpyrazole?
The InChIKey is VATBZRHAWKEGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-5-6-7-10-8(2)11-12(4)9(10)3/h5-7H2,1-4H3.
What are the key properties of 4-butyl-1,3,5-trimethylpyrazole?
4-butyl-1,3,5-trimethylpyrazole has a molecular weight of 166.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,3,5-trimethylpyrazole is sourced from PubChem (CID 127012036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).