3-tert-butyl-1-ethyl-4-fluoropyrazole

C9H15FN2 — CID 146379463

IUPAC3-tert-butyl-1-ethyl-4-fluoropyrazole
SMILESCCn1cc(F)c(C(C)(C)C)n1
InChIInChI=1S/C9H15FN2/c1-5-12-6-7(10)8(11-12)9(2,3)4/h6H,5H2,1-4H3
InChIKeyNEIFJRVEFUZGKT-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.34
Rot. Bonds1

About 3-tert-butyl-1-ethyl-4-fluoropyrazole

3-tert-butyl-1-ethyl-4-fluoropyrazole (PubChem CID 146379463) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is 3-tert-butyl-1-ethyl-4-fluoropyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-ethyl-4-fluoropyrazole
PubChem CID146379463
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name3-tert-butyl-1-ethyl-4-fluoropyrazole
SMILESCCn1cc(F)c(C(C)(C)C)n1
InChIInChI=1S/C9H15FN2/c1-5-12-6-7(10)8(11-12)9(2,3)4/h6H,5H2,1-4H3
InChIKeyNEIFJRVEFUZGKT-UHFFFAOYSA-N
XLogP2.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-ethyl-4-fluoropyrazole?
The IUPAC name of 3-tert-butyl-1-ethyl-4-fluoropyrazole (CID 146379463) is 3-tert-butyl-1-ethyl-4-fluoropyrazole.
What is the SMILES notation for 3-tert-butyl-1-ethyl-4-fluoropyrazole?
The canonical SMILES for 3-tert-butyl-1-ethyl-4-fluoropyrazole is CCn1cc(F)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-ethyl-4-fluoropyrazole?
The InChIKey is NEIFJRVEFUZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2/c1-5-12-6-7(10)8(11-12)9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-1-ethyl-4-fluoropyrazole?
3-tert-butyl-1-ethyl-4-fluoropyrazole has a molecular weight of 170.23 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-ethyl-4-fluoropyrazole is sourced from PubChem (CID 146379463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).