2-tert-butyl-5-fluoro-1,5-dihydropyrazole

C7H13FN2 — CID 134338963

IUPAC2-tert-butyl-5-fluoro-1,5-dihydropyrazole
SMILESCC(C)(C)N1C=CC(F)N1
InChIInChI=1S/C7H13FN2/c1-7(2,3)10-5-4-6(8)9-10/h4-6,9H,1-3H3
InChIKeyDPPPNNZEVWIHCG-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.41
Rot. Bonds

About 2-tert-butyl-5-fluoro-1,5-dihydropyrazole

2-tert-butyl-5-fluoro-1,5-dihydropyrazole (PubChem CID 134338963) has the molecular formula C7H13FN2 and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-1,5-dihydropyrazole.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-1,5-dihydropyrazole
PubChem CID134338963
Molecular FormulaC7H13FN2
Molecular Weight144.19 g/mol
Exact Mass144.11
IUPAC Name2-tert-butyl-5-fluoro-1,5-dihydropyrazole
SMILESCC(C)(C)N1C=CC(F)N1
InChIInChI=1S/C7H13FN2/c1-7(2,3)10-5-4-6(8)9-10/h4-6,9H,1-3H3
InChIKeyDPPPNNZEVWIHCG-UHFFFAOYSA-N
XLogP1.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-1,5-dihydropyrazole?
The IUPAC name of 2-tert-butyl-5-fluoro-1,5-dihydropyrazole (CID 134338963) is 2-tert-butyl-5-fluoro-1,5-dihydropyrazole.
What is the SMILES notation for 2-tert-butyl-5-fluoro-1,5-dihydropyrazole?
The canonical SMILES for 2-tert-butyl-5-fluoro-1,5-dihydropyrazole is CC(C)(C)N1C=CC(F)N1.
What is the InChIKey of 2-tert-butyl-5-fluoro-1,5-dihydropyrazole?
The InChIKey is DPPPNNZEVWIHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2/c1-7(2,3)10-5-4-6(8)9-10/h4-6,9H,1-3H3.
What are the key properties of 2-tert-butyl-5-fluoro-1,5-dihydropyrazole?
2-tert-butyl-5-fluoro-1,5-dihydropyrazole has a molecular weight of 144.19 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-1,5-dihydropyrazole is sourced from PubChem (CID 134338963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).