1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one

C21H24FN5O — CID 95802440

IUPAC1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1cc(NCCCN2CCCC2=O)n2nc(C)c(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C21H24FN5O/c1-14-13-18(23-10-4-12-26-11-3-5-19(26)28)27-21(24-14)20(15(2)25-27)16-6-8-17(22)9-7-16/h6-9,13,23H,3-5,10-12H2,1-2H3
InChIKeyLTFSPEDMIACPOK-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.58
Rot. Bonds6

About 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 95802440) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one
PubChem CID95802440
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1cc(NCCCN2CCCC2=O)n2nc(C)c(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C21H24FN5O/c1-14-13-18(23-10-4-12-26-11-3-5-19(26)28)27-21(24-14)20(15(2)25-27)16-6-8-17(22)9-7-16/h6-9,13,23H,3-5,10-12H2,1-2H3
InChIKeyLTFSPEDMIACPOK-UHFFFAOYSA-N
XLogP3.58
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one (CID 95802440) is 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one is Cc1cc(NCCCN2CCCC2=O)n2nc(C)c(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is LTFSPEDMIACPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-14-13-18(23-10-4-12-26-11-3-5-19(26)28)27-21(24-14)20(15(2)25-27)16-6-8-17(22)9-7-16/h6-9,13,23H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 381.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 95802440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).