2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

C21H17N5S — CID 3480101

IUPAC2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3cccnc3)n2n1
InChIInChI=1S/C21H17N5S/c1-14-5-6-15(2)25(14)19-8-11-27-21(19)17-12-20-23-10-7-18(26(20)24-17)16-4-3-9-22-13-16/h3-13H,1-2H3
InChIKeyKTSJOVIHINMHHI-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.93
Rot. Bonds3

About 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 3480101) has the molecular formula C21H17N5S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
PubChem CID3480101
Molecular FormulaC21H17N5S
Molecular Weight371.47 g/mol
Exact Mass371.12
IUPAC Name2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3cccnc3)n2n1
InChIInChI=1S/C21H17N5S/c1-14-5-6-15(2)25(14)19-8-11-27-21(19)17-12-20-23-10-7-18(26(20)24-17)16-4-3-9-22-13-16/h3-13H,1-2H3
InChIKeyKTSJOVIHINMHHI-UHFFFAOYSA-N
XLogP4.93
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (CID 3480101) is 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3cccnc3)n2n1.
What is the InChIKey of 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is KTSJOVIHINMHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S/c1-14-5-6-15(2)25(14)19-8-11-27-21(19)17-12-20-23-10-7-18(26(20)24-17)16-4-3-9-22-13-16/h3-13H,1-2H3.
What are the key properties of 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 371.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3480101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).