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

C13H9Cl2N3O — CID 66974644

IUPAC2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3ccccc3)c(Cl)[nH]n12
InChIInChI=1S/C13H9Cl2N3O/c14-7-9-6-10(19)18-13(16-9)11(12(15)17-18)8-4-2-1-3-5-8/h1-6,17H,7H2
InChIKeyMMDNTMYOVKKHGK-UHFFFAOYSA-N
MW294.14 g/mol
LogP3.08
Rot. Bonds2

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

2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 66974644) has the molecular formula C13H9Cl2N3O and a molecular weight of 294.14 g/mol. Its IUPAC name is 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID66974644
Molecular FormulaC13H9Cl2N3O
Molecular Weight294.14 g/mol
Exact Mass293.01
IUPAC Name2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3ccccc3)c(Cl)[nH]n12
InChIInChI=1S/C13H9Cl2N3O/c14-7-9-6-10(19)18-13(16-9)11(12(15)17-18)8-4-2-1-3-5-8/h1-6,17H,7H2
InChIKeyMMDNTMYOVKKHGK-UHFFFAOYSA-N
XLogP3.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 53.08
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 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 66974644) is 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2c(-c3ccccc3)c(Cl)[nH]n12.
What is the InChIKey of 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MMDNTMYOVKKHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O/c14-7-9-6-10(19)18-13(16-9)11(12(15)17-18)8-4-2-1-3-5-8/h1-6,17H,7H2.
What are the key properties of 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 294.14 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(chloromethyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 66974644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).