5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole

C15H22FN3 — CID 157041712

IUPAC5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)n(CCF)n1
InChIInChI=1S/C15H22FN3/c1-11-6-7-12(2)19(11)14-10-13(15(3,4)5)18(17-14)9-8-16/h6-7,10H,8-9H2,1-5H3
InChIKeyGBUPQBRATBCQQU-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.56
Rot. Bonds3

About 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole

5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole (PubChem CID 157041712) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole
PubChem CID157041712
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)n(CCF)n1
InChIInChI=1S/C15H22FN3/c1-11-6-7-12(2)19(11)14-10-13(15(3,4)5)18(17-14)9-8-16/h6-7,10H,8-9H2,1-5H3
InChIKeyGBUPQBRATBCQQU-UHFFFAOYSA-N
XLogP3.56
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole?
The IUPAC name of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole (CID 157041712) is 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole.
What is the SMILES notation for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole?
The canonical SMILES for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole is Cc1ccc(C)n1-c1cc(C(C)(C)C)n(CCF)n1.
What is the InChIKey of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole?
The InChIKey is GBUPQBRATBCQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-11-6-7-12(2)19(11)14-10-13(15(3,4)5)18(17-14)9-8-16/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole?
5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole has a molecular weight of 263.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole is sourced from PubChem (CID 157041712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).