2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

C22H17FN4S — CID 1481417

IUPAC2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C22H17FN4S/c1-14-3-4-15(2)26(14)20-10-12-28-22(20)18-13-21-24-11-9-19(27(21)25-18)16-5-7-17(23)8-6-16/h3-13H,1-2H3
InChIKeyXRSMBRPQRGCNJG-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.67
Rot. Bonds3

About 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 1481417) has the molecular formula C22H17FN4S and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID1481417
Molecular FormulaC22H17FN4S
Molecular Weight388.47 g/mol
Exact Mass388.12
IUPAC Name2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C22H17FN4S/c1-14-3-4-15(2)26(14)20-10-12-28-22(20)18-13-21-24-11-9-19(27(21)25-18)16-5-7-17(23)8-6-16/h3-13H,1-2H3
InChIKeyXRSMBRPQRGCNJG-UHFFFAOYSA-N
XLogP5.67
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine (CID 1481417) is 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine is Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is XRSMBRPQRGCNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4S/c1-14-3-4-15(2)26(14)20-10-12-28-22(20)18-13-21-24-11-9-19(27(21)25-18)16-5-7-17(23)8-6-16/h3-13H,1-2H3.
What are the key properties of 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine?
2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 388.47 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1481417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).