5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C7H6ClN3O — CID 50988917

IUPAC5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2cc[nH]n12
InChIInChI=1S/C7H6ClN3O/c8-4-5-3-7(12)11-6(10-5)1-2-9-11/h1-3,9H,4H2
InChIKeyAJTAVFSWJIJWLN-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.76
Rot. Bonds1

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

5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 50988917) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID50988917
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2cc[nH]n12
InChIInChI=1S/C7H6ClN3O/c8-4-5-3-7(12)11-6(10-5)1-2-9-11/h1-3,9H,4H2
InChIKeyAJTAVFSWJIJWLN-UHFFFAOYSA-N
XLogP0.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.76
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)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 50988917) is 5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2cc[nH]n12.
What is the InChIKey of 5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AJTAVFSWJIJWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c8-4-5-3-7(12)11-6(10-5)1-2-9-11/h1-3,9H,4H2.
What are the key properties of 5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 183.60 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50988917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).