6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H16ClN3O — CID 4620559

IUPAC6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Cl)cc3)c[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H16ClN3O/c1-13-17(11-14-5-3-2-4-6-14)20(25)24-19(23-13)18(12-22-24)15-7-9-16(21)10-8-15/h2-10,12,22H,11H2,1H3
InChIKeyPJDRFUIJIDGDNZ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.24
Rot. Bonds3

About 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 4620559) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID4620559
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Cl)cc3)c[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H16ClN3O/c1-13-17(11-14-5-3-2-4-6-14)20(25)24-19(23-13)18(12-22-24)15-7-9-16(21)10-8-15/h2-10,12,22H,11H2,1H3
InChIKeyPJDRFUIJIDGDNZ-UHFFFAOYSA-N
XLogP4.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 4620559) is 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccc(Cl)cc3)c[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PJDRFUIJIDGDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-13-17(11-14-5-3-2-4-6-14)20(25)24-19(23-13)18(12-22-24)15-7-9-16(21)10-8-15/h2-10,12,22H,11H2,1H3.
What are the key properties of 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 349.82 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4620559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).