3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol

C16H16BrFN4O — CID 167783681

IUPAC3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol
SMILESCC(CC(O)c1ccc(F)cc1)Nc1ccn2ncc(Br)c2n1
InChIInChI=1S/C16H16BrFN4O/c1-10(8-14(23)11-2-4-12(18)5-3-11)20-15-6-7-22-16(21-15)13(17)9-19-22/h2-7,9-10,14,23H,8H2,1H3,(H,20,21)
InChIKeyRKAIBOTYARLNGN-UHFFFAOYSA-N
MW379.23 g/mol
LogP3.56
Rot. Bonds5

About 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol

3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 167783681) has the molecular formula C16H16BrFN4O and a molecular weight of 379.23 g/mol. Its IUPAC name is 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol
PubChem CID167783681
Molecular FormulaC16H16BrFN4O
Molecular Weight379.23 g/mol
Exact Mass378.05
IUPAC Name3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol
SMILESCC(CC(O)c1ccc(F)cc1)Nc1ccn2ncc(Br)c2n1
InChIInChI=1S/C16H16BrFN4O/c1-10(8-14(23)11-2-4-12(18)5-3-11)20-15-6-7-22-16(21-15)13(17)9-19-22/h2-7,9-10,14,23H,8H2,1H3,(H,20,21)
InChIKeyRKAIBOTYARLNGN-UHFFFAOYSA-N
XLogP3.56
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol (CID 167783681) is 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol is CC(CC(O)c1ccc(F)cc1)Nc1ccn2ncc(Br)c2n1.
What is the InChIKey of 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is RKAIBOTYARLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O/c1-10(8-14(23)11-2-4-12(18)5-3-11)20-15-6-7-22-16(21-15)13(17)9-19-22/h2-7,9-10,14,23H,8H2,1H3,(H,20,21).
What are the key properties of 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol?
3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 379.23 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 167783681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).