5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine

C17H17N3O — CID 19608434

IUPAC5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine
SMILESC=CCCc1cc(OCc2ccccc2)n2nccc2n1
InChIInChI=1S/C17H17N3O/c1-2-3-9-15-12-17(20-16(19-15)10-11-18-20)21-13-14-7-5-4-6-8-14/h2,4-8,10-12H,1,3,9,13H2
InChIKeyTVFWADIQTXLELM-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.43
Rot. Bonds6

About 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine

5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine (PubChem CID 19608434) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine
PubChem CID19608434
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine
SMILESC=CCCc1cc(OCc2ccccc2)n2nccc2n1
InChIInChI=1S/C17H17N3O/c1-2-3-9-15-12-17(20-16(19-15)10-11-18-20)21-13-14-7-5-4-6-8-14/h2,4-8,10-12H,1,3,9,13H2
InChIKeyTVFWADIQTXLELM-UHFFFAOYSA-N
XLogP3.43
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine (CID 19608434) is 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine is C=CCCc1cc(OCc2ccccc2)n2nccc2n1.
What is the InChIKey of 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine?
The InChIKey is TVFWADIQTXLELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-3-9-15-12-17(20-16(19-15)10-11-18-20)21-13-14-7-5-4-6-8-14/h2,4-8,10-12H,1,3,9,13H2.
What are the key properties of 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine?
5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine has a molecular weight of 279.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-7-phenylmethoxypyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 19608434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).