4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid

C16H14BrFN4O2 — CID 21066311

IUPAC4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C16H14BrFN4O2/c17-11-9-20-22-14(19-7-3-6-15(23)24)8-13(21-16(11)22)10-4-1-2-5-12(10)18/h1-2,4-5,8-9,19H,3,6-7H2,(H,23,24)
InChIKeySLKLYBWCPXXBBZ-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.57
Rot. Bonds6

About 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid

4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid (PubChem CID 21066311) has the molecular formula C16H14BrFN4O2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid
PubChem CID21066311
Molecular FormulaC16H14BrFN4O2
Molecular Weight393.22 g/mol
Exact Mass392.03
IUPAC Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C16H14BrFN4O2/c17-11-9-20-22-14(19-7-3-6-15(23)24)8-13(21-16(11)22)10-4-1-2-5-12(10)18/h1-2,4-5,8-9,19H,3,6-7H2,(H,23,24)
InChIKeySLKLYBWCPXXBBZ-UHFFFAOYSA-N
XLogP3.57
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid?
The IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid (CID 21066311) is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid?
The canonical SMILES for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid is O=C(O)CCCNc1cc(-c2ccccc2F)nc2c(Br)cnn12.
What is the InChIKey of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid?
The InChIKey is SLKLYBWCPXXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O2/c17-11-9-20-22-14(19-7-3-6-15(23)24)8-13(21-16(11)22)10-4-1-2-5-12(10)18/h1-2,4-5,8-9,19H,3,6-7H2,(H,23,24).
What are the key properties of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid?
4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid has a molecular weight of 393.22 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid is sourced from PubChem (CID 21066311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).