3-butyl-1-methylpyrazole

C8H14N2 — CID 23168488

IUPAC3-butyl-1-methylpyrazole
SMILESCCCCc1ccn(C)n1
InChIInChI=1S/C8H14N2/c1-3-4-5-8-6-7-10(2)9-8/h6-7H,3-5H2,1-2H3
InChIKeyFNANHHMIDQRIIZ-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.76
Rot. Bonds3

About 3-butyl-1-methylpyrazole

3-butyl-1-methylpyrazole (PubChem CID 23168488) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-butyl-1-methylpyrazole.

Molecular Properties

Compound Name3-butyl-1-methylpyrazole
PubChem CID23168488
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name3-butyl-1-methylpyrazole
SMILESCCCCc1ccn(C)n1
InChIInChI=1S/C8H14N2/c1-3-4-5-8-6-7-10(2)9-8/h6-7H,3-5H2,1-2H3
InChIKeyFNANHHMIDQRIIZ-UHFFFAOYSA-N
XLogP1.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methylpyrazole?
The IUPAC name of 3-butyl-1-methylpyrazole (CID 23168488) is 3-butyl-1-methylpyrazole.
What is the SMILES notation for 3-butyl-1-methylpyrazole?
The canonical SMILES for 3-butyl-1-methylpyrazole is CCCCc1ccn(C)n1.
What is the InChIKey of 3-butyl-1-methylpyrazole?
The InChIKey is FNANHHMIDQRIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-3-4-5-8-6-7-10(2)9-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-butyl-1-methylpyrazole?
3-butyl-1-methylpyrazole has a molecular weight of 138.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methylpyrazole is sourced from PubChem (CID 23168488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).