4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol

C17H17FN4O — CID 89234647

IUPAC4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol
SMILESC=C(O)CCNc1cc(-c2ccccc2F)nc2c(C)cnn12
InChIInChI=1S/C17H17FN4O/c1-11-10-20-22-16(19-8-7-12(2)23)9-15(21-17(11)22)13-5-3-4-6-14(13)18/h3-6,9-10,19,23H,2,7-8H2,1H3
InChIKeyVTICELQNUBHQLP-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.72
Rot. Bonds5

About 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol

4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol (PubChem CID 89234647) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol
PubChem CID89234647
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol
SMILESC=C(O)CCNc1cc(-c2ccccc2F)nc2c(C)cnn12
InChIInChI=1S/C17H17FN4O/c1-11-10-20-22-16(19-8-7-12(2)23)9-15(21-17(11)22)13-5-3-4-6-14(13)18/h3-6,9-10,19,23H,2,7-8H2,1H3
InChIKeyVTICELQNUBHQLP-UHFFFAOYSA-N
XLogP3.72
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol?
The IUPAC name of 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol (CID 89234647) is 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol is C=C(O)CCNc1cc(-c2ccccc2F)nc2c(C)cnn12.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol?
The InChIKey is VTICELQNUBHQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-11-10-20-22-16(19-8-7-12(2)23)9-15(21-17(11)22)13-5-3-4-6-14(13)18/h3-6,9-10,19,23H,2,7-8H2,1H3.
What are the key properties of 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol?
4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol has a molecular weight of 312.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]but-1-en-2-ol is sourced from PubChem (CID 89234647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).