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

C19H13Cl2N3O — CID 66974884

IUPAC5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C19H13Cl2N3O/c20-11-15-10-16(25)24-19(22-15)17(12-4-2-1-3-5-12)18(23-24)13-6-8-14(21)9-7-13/h1-10,23H,11H2
InChIKeyCTSTURXDZSLVDI-UHFFFAOYSA-N
MW370.24 g/mol
LogP4.75
Rot. Bonds3

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

5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 66974884) has the molecular formula C19H13Cl2N3O and a molecular weight of 370.24 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID66974884
Molecular FormulaC19H13Cl2N3O
Molecular Weight370.24 g/mol
Exact Mass369.04
IUPAC Name5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C19H13Cl2N3O/c20-11-15-10-16(25)24-19(22-15)17(12-4-2-1-3-5-12)18(23-24)13-6-8-14(21)9-7-13/h1-10,23H,11H2
InChIKeyCTSTURXDZSLVDI-UHFFFAOYSA-N
XLogP4.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.75
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)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 66974884) is 5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]n12.
What is the InChIKey of 5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CTSTURXDZSLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O/c20-11-15-10-16(25)24-19(22-15)17(12-4-2-1-3-5-12)18(23-24)13-6-8-14(21)9-7-13/h1-10,23H,11H2.
What are the key properties of 5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 370.24 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 66974884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).