1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C21H23FN4O — CID 134132889

IUPAC1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N3CC3)c2n1
InChIInChI=1S/C21H23FN4O/c1-14-12-15(2)26-21(23-14)18(13-19(27)25-10-11-25)20(24-26)17-7-5-16(6-8-17)4-3-9-22/h5-8,12H,3-4,9-11,13H2,1-2H3
InChIKeyKOBVQCIEJSCFEM-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.30
Rot. Bonds6

About 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 134132889) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID134132889
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N3CC3)c2n1
InChIInChI=1S/C21H23FN4O/c1-14-12-15(2)26-21(23-14)18(13-19(27)25-10-11-25)20(24-26)17-7-5-16(6-8-17)4-3-9-22/h5-8,12H,3-4,9-11,13H2,1-2H3
InChIKeyKOBVQCIEJSCFEM-UHFFFAOYSA-N
XLogP3.30
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 134132889) is 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone is Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N3CC3)c2n1.
What is the InChIKey of 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is KOBVQCIEJSCFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-14-12-15(2)26-21(23-14)18(13-19(27)25-10-11-25)20(24-26)17-7-5-16(6-8-17)4-3-9-22/h5-8,12H,3-4,9-11,13H2,1-2H3.
What are the key properties of 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 366.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 134132889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).