5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H8Cl2F3N3O — CID 51357085

IUPAC5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C14H8Cl2F3N3O/c15-6-9-5-10(23)22-13(20-9)11(12(21-22)14(17,18)19)7-1-3-8(16)4-2-7/h1-5,21H,6H2
InChIKeyQZAOPTPIUYQMMK-UHFFFAOYSA-N
MW362.14 g/mol
LogP4.10
Rot. Bonds2

About 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 51357085) has the molecular formula C14H8Cl2F3N3O and a molecular weight of 362.14 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID51357085
Molecular FormulaC14H8Cl2F3N3O
Molecular Weight362.14 g/mol
Exact Mass361.00
IUPAC Name5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C14H8Cl2F3N3O/c15-6-9-5-10(23)22-13(20-9)11(12(21-22)14(17,18)19)7-1-3-8(16)4-2-7/h1-5,21H,6H2
InChIKeyQZAOPTPIUYQMMK-UHFFFAOYSA-N
XLogP4.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 51357085) is 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QZAOPTPIUYQMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3N3O/c15-6-9-5-10(23)22-13(20-9)11(12(21-22)14(17,18)19)7-1-3-8(16)4-2-7/h1-5,21H,6H2.
What are the key properties of 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 362.14 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51357085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).