4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one

C14H11ClF2N4O — CID 118594778

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(F)F)cc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H11ClF2N4O/c1-8-4-13(22)21-12(5-10(19-21)14(16)17)20(8)7-9-2-3-11(15)18-6-9/h2-6,14H,7H2,1H3
InChIKeyABTWWHCZLWEMCU-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.84
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594778) has the molecular formula C14H11ClF2N4O and a molecular weight of 324.72 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118594778
Molecular FormulaC14H11ClF2N4O
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(F)F)cc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H11ClF2N4O/c1-8-4-13(22)21-12(5-10(19-21)14(16)17)20(8)7-9-2-3-11(15)18-6-9/h2-6,14H,7H2,1H3
InChIKeyABTWWHCZLWEMCU-UHFFFAOYSA-N
XLogP2.84
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one (CID 118594778) is 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(C(F)F)cc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ABTWWHCZLWEMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N4O/c1-8-4-13(22)21-12(5-10(19-21)14(16)17)20(8)7-9-2-3-11(15)18-6-9/h2-6,14H,7H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 324.72 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).