4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one

C16H17ClN4O — CID 118594692

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)nn2c(=O)cc(C)n(Cc3ccc(Cl)nc3)c12
InChIInChI=1S/C16H17ClN4O/c1-4-13-11(3)19-21-15(22)7-10(2)20(16(13)21)9-12-5-6-14(17)18-8-12/h5-8H,4,9H2,1-3H3
InChIKeyPBJHNBLCQUVGDF-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.77
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594692) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118594692
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)nn2c(=O)cc(C)n(Cc3ccc(Cl)nc3)c12
InChIInChI=1S/C16H17ClN4O/c1-4-13-11(3)19-21-15(22)7-10(2)20(16(13)21)9-12-5-6-14(17)18-8-12/h5-8H,4,9H2,1-3H3
InChIKeyPBJHNBLCQUVGDF-UHFFFAOYSA-N
XLogP2.77
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one (CID 118594692) is 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one is CCc1c(C)nn2c(=O)cc(C)n(Cc3ccc(Cl)nc3)c12.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PBJHNBLCQUVGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-4-13-11(3)19-21-15(22)7-10(2)20(16(13)21)9-12-5-6-14(17)18-8-12/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 316.79 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).