3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine

C16H21BF2N4 — CID 172615509

IUPAC3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine
SMILESC=C(NC1CC(F)(F)C1)c1ccnc2cc(B(C)CCC)nn12
InChIInChI=1S/C16H21BF2N4/c1-4-6-17(3)14-8-15-20-7-5-13(23(15)22-14)11(2)21-12-9-16(18,19)10-12/h5,7-8,12,21H,2,4,6,9-10H2,1,3H3
InChIKeyCPYVIAWEYKNQFX-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.83
Rot. Bonds6

About 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine

3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine (PubChem CID 172615509) has the molecular formula C16H21BF2N4 and a molecular weight of 318.18 g/mol. Its IUPAC name is 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine
PubChem CID172615509
Molecular FormulaC16H21BF2N4
Molecular Weight318.18 g/mol
Exact Mass318.18
IUPAC Name3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine
SMILESC=C(NC1CC(F)(F)C1)c1ccnc2cc(B(C)CCC)nn12
InChIInChI=1S/C16H21BF2N4/c1-4-6-17(3)14-8-15-20-7-5-13(23(15)22-14)11(2)21-12-9-16(18,19)10-12/h5,7-8,12,21H,2,4,6,9-10H2,1,3H3
InChIKeyCPYVIAWEYKNQFX-UHFFFAOYSA-N
XLogP2.83
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine?
The IUPAC name of 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine (CID 172615509) is 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine.
What is the SMILES notation for 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine?
The canonical SMILES for 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine is C=C(NC1CC(F)(F)C1)c1ccnc2cc(B(C)CCC)nn12.
What is the InChIKey of 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine?
The InChIKey is CPYVIAWEYKNQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF2N4/c1-4-6-17(3)14-8-15-20-7-5-13(23(15)22-14)11(2)21-12-9-16(18,19)10-12/h5,7-8,12,21H,2,4,6,9-10H2,1,3H3.
What are the key properties of 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine?
3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine has a molecular weight of 318.18 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine is sourced from PubChem (CID 172615509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).