5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H11ClF3N3O — CID 51356808

IUPAC5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3cccc4ccccc34)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C18H11ClF3N3O/c19-9-11-8-14(26)25-17(23-11)15(16(24-25)18(20,21)22)13-7-3-5-10-4-1-2-6-12(10)13/h1-8,24H,9H2
InChIKeyPAIKWVVGBGIKJH-UHFFFAOYSA-N
MW377.75 g/mol
LogP4.60
Rot. Bonds2

About 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 51356808) has the molecular formula C18H11ClF3N3O and a molecular weight of 377.75 g/mol. Its IUPAC name is 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID51356808
Molecular FormulaC18H11ClF3N3O
Molecular Weight377.75 g/mol
Exact Mass377.05
IUPAC Name5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3cccc4ccccc34)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C18H11ClF3N3O/c19-9-11-8-14(26)25-17(23-11)15(16(24-25)18(20,21)22)13-7-3-5-10-4-1-2-6-12(10)13/h1-8,24H,9H2
InChIKeyPAIKWVVGBGIKJH-UHFFFAOYSA-N
XLogP4.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 66974644
2-methyl-3-naphthalen-1-yl-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 870375
2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 66974610
[7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate
CID 90307455
6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138573089
2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 67095677
2,3-dinaphthalen-1-ylcycloprop-2-en-1-one
CID 11034120
2-methyl-3-naphthalen-1-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 870320
3-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 2810240
ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 17160025
N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 155543204
3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 87222233

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 51356808) is 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2c(-c3cccc4ccccc34)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PAIKWVVGBGIKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O/c19-9-11-8-14(26)25-17(23-11)15(16(24-25)18(20,21)22)13-7-3-5-10-4-1-2-6-12(10)13/h1-8,24H,9H2.
What are the key properties of 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 377.75 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51356808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).