1-tert-butyl-3-propylpyrazole

C10H18N2 — CID 66016130

IUPAC1-tert-butyl-3-propylpyrazole
SMILESCCCc1ccn(C(C)(C)C)n1
InChIInChI=1S/C10H18N2/c1-5-6-9-7-8-12(11-9)10(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyKJOBRRWNUJLQER-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.59
Rot. Bonds2

About 1-tert-butyl-3-propylpyrazole

1-tert-butyl-3-propylpyrazole (PubChem CID 66016130) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-tert-butyl-3-propylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-propylpyrazole
PubChem CID66016130
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-tert-butyl-3-propylpyrazole
SMILESCCCc1ccn(C(C)(C)C)n1
InChIInChI=1S/C10H18N2/c1-5-6-9-7-8-12(11-9)10(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyKJOBRRWNUJLQER-UHFFFAOYSA-N
XLogP2.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-propylpyrazole?
The IUPAC name of 1-tert-butyl-3-propylpyrazole (CID 66016130) is 1-tert-butyl-3-propylpyrazole.
What is the SMILES notation for 1-tert-butyl-3-propylpyrazole?
The canonical SMILES for 1-tert-butyl-3-propylpyrazole is CCCc1ccn(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-propylpyrazole?
The InChIKey is KJOBRRWNUJLQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-5-6-9-7-8-12(11-9)10(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-tert-butyl-3-propylpyrazole?
1-tert-butyl-3-propylpyrazole has a molecular weight of 166.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-propylpyrazole is sourced from PubChem (CID 66016130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).