2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H21N3O — CID 17079182

IUPAC2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1Cc1cccc2ccccc12
InChIInChI=1S/C25H21N3O/c1-16-22(15-20-13-8-12-18-9-6-7-14-21(18)20)25(29)28-24(26-16)23(17(2)27-28)19-10-4-3-5-11-19/h3-14,27H,15H2,1-2H3
InChIKeyVFLJCFVYXBDTLY-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.05
Rot. Bonds3

About 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 17079182) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID17079182
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1Cc1cccc2ccccc12
InChIInChI=1S/C25H21N3O/c1-16-22(15-20-13-8-12-18-9-6-7-14-21(18)20)25(29)28-24(26-16)23(17(2)27-28)19-10-4-3-5-11-19/h3-14,27H,15H2,1-2H3
InChIKeyVFLJCFVYXBDTLY-UHFFFAOYSA-N
XLogP5.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 17079182) is 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1Cc1cccc2ccccc12.
What is the InChIKey of 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VFLJCFVYXBDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-16-22(15-20-13-8-12-18-9-6-7-14-21(18)20)25(29)28-24(26-16)23(17(2)27-28)19-10-4-3-5-11-19/h3-14,27H,15H2,1-2H3.
What are the key properties of 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-(naphthalen-1-ylmethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17079182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).