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

C15H23N3 — CID 166833552

IUPAC5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole
SMILESCCn1nc(-n2c(C)ccc2C)cc1C(C)(C)C
InChIInChI=1S/C15H23N3/c1-7-17-13(15(4,5)6)10-14(16-17)18-11(2)8-9-12(18)3/h8-10H,7H2,1-6H3
InChIKeyKKXAWTIMFXSTBT-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.61
Rot. Bonds2

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

5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole (PubChem CID 166833552) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole
PubChem CID166833552
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole
SMILESCCn1nc(-n2c(C)ccc2C)cc1C(C)(C)C
InChIInChI=1S/C15H23N3/c1-7-17-13(15(4,5)6)10-14(16-17)18-11(2)8-9-12(18)3/h8-10H,7H2,1-6H3
InChIKeyKKXAWTIMFXSTBT-UHFFFAOYSA-N
XLogP3.61
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.61
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-ethylpyrazole?
The IUPAC name of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole (CID 166833552) is 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole.
What is the SMILES notation for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole?
The canonical SMILES for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole is CCn1nc(-n2c(C)ccc2C)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole?
The InChIKey is KKXAWTIMFXSTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-7-17-13(15(4,5)6)10-14(16-17)18-11(2)8-9-12(18)3/h8-10H,7H2,1-6H3.
What are the key properties of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole?
5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole has a molecular weight of 245.37 g/mol, XLogP of 3.61, 2 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-ethylpyrazole is sourced from PubChem (CID 166833552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).