3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile

C16H14F2N5OP — CID 146186625

IUPAC3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
SMILESN#CCCc1cccc2nc(Cn3ccc(C(F)(F)P)n3)cc(=O)n12
InChIInChI=1S/C16H14F2N5OP/c17-16(18,25)13-6-8-22(21-13)10-11-9-15(24)23-12(4-2-7-19)3-1-5-14(23)20-11/h1,3,5-6,8-9H,2,4,10,25H2
InChIKeyHMLBASGRHOCPMR-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.32
Rot. Bonds5

About 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile

3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile (PubChem CID 146186625) has the molecular formula C16H14F2N5OP and a molecular weight of 361.29 g/mol. Its IUPAC name is 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
PubChem CID146186625
Molecular FormulaC16H14F2N5OP
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Name3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
SMILESN#CCCc1cccc2nc(Cn3ccc(C(F)(F)P)n3)cc(=O)n12
InChIInChI=1S/C16H14F2N5OP/c17-16(18,25)13-6-8-22(21-13)10-11-9-15(24)23-12(4-2-7-19)3-1-5-14(23)20-11/h1,3,5-6,8-9H,2,4,10,25H2
InChIKeyHMLBASGRHOCPMR-UHFFFAOYSA-N
XLogP2.32
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The IUPAC name of 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile (CID 146186625) is 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile.
What is the SMILES notation for 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The canonical SMILES for 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile is N#CCCc1cccc2nc(Cn3ccc(C(F)(F)P)n3)cc(=O)n12.
What is the InChIKey of 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The InChIKey is HMLBASGRHOCPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N5OP/c17-16(18,25)13-6-8-22(21-13)10-11-9-15(24)23-12(4-2-7-19)3-1-5-14(23)20-11/h1,3,5-6,8-9H,2,4,10,25H2.
What are the key properties of 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile has a molecular weight of 361.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile is sourced from PubChem (CID 146186625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).