2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H17N3O — CID 4897063

IUPAC2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=CCc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O
InChIInChI=1S/C17H17N3O/c1-4-8-14-11(2)18-16-15(13-9-6-5-7-10-13)12(3)19-20(16)17(14)21/h4-7,9-10,19H,1,8H2,2-3H3
InChIKeyJLOMNHMPZCGGNJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.03
Rot. Bonds3

About 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 4897063) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID4897063
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=CCc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O
InChIInChI=1S/C17H17N3O/c1-4-8-14-11(2)18-16-15(13-9-6-5-7-10-13)12(3)19-20(16)17(14)21/h4-7,9-10,19H,1,8H2,2-3H3
InChIKeyJLOMNHMPZCGGNJ-UHFFFAOYSA-N
XLogP3.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 4897063) is 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is C=CCc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O.
What is the InChIKey of 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JLOMNHMPZCGGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-4-8-14-11(2)18-16-15(13-9-6-5-7-10-13)12(3)19-20(16)17(14)21/h4-7,9-10,19H,1,8H2,2-3H3.
What are the key properties of 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 279.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4897063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).