1-butyl-2,3,5-trimethyl-3H-pyrazole

C10H20N2 — CID 86249096

IUPAC1-butyl-2,3,5-trimethyl-3H-pyrazole
SMILESCCCCN1C(C)=CC(C)N1C
InChIInChI=1S/C10H20N2/c1-5-6-7-12-10(3)8-9(2)11(12)4/h8-9H,5-7H2,1-4H3
InChIKeySIMRYLWTINBZJZ-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.24
Rot. Bonds3

About 1-butyl-2,3,5-trimethyl-3H-pyrazole

1-butyl-2,3,5-trimethyl-3H-pyrazole (PubChem CID 86249096) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-butyl-2,3,5-trimethyl-3H-pyrazole.

Molecular Properties

Compound Name1-butyl-2,3,5-trimethyl-3H-pyrazole
PubChem CID86249096
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name1-butyl-2,3,5-trimethyl-3H-pyrazole
SMILESCCCCN1C(C)=CC(C)N1C
InChIInChI=1S/C10H20N2/c1-5-6-7-12-10(3)8-9(2)11(12)4/h8-9H,5-7H2,1-4H3
InChIKeySIMRYLWTINBZJZ-UHFFFAOYSA-N
XLogP2.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,5-trimethyl-3H-pyrazole?
The IUPAC name of 1-butyl-2,3,5-trimethyl-3H-pyrazole (CID 86249096) is 1-butyl-2,3,5-trimethyl-3H-pyrazole.
What is the SMILES notation for 1-butyl-2,3,5-trimethyl-3H-pyrazole?
The canonical SMILES for 1-butyl-2,3,5-trimethyl-3H-pyrazole is CCCCN1C(C)=CC(C)N1C.
What is the InChIKey of 1-butyl-2,3,5-trimethyl-3H-pyrazole?
The InChIKey is SIMRYLWTINBZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-5-6-7-12-10(3)8-9(2)11(12)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-butyl-2,3,5-trimethyl-3H-pyrazole?
1-butyl-2,3,5-trimethyl-3H-pyrazole has a molecular weight of 168.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,5-trimethyl-3H-pyrazole is sourced from PubChem (CID 86249096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).