3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H19N3OS — CID 19934675

IUPAC3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C21H19N3OS/c1-14(2)19-12-20(25)24-21(23-19)18(13-22-24)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14,22H,1-2H3
InChIKeyFHBULHCUYFOJOL-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.96
Rot. Bonds4

About 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 19934675) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID19934675
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C21H19N3OS/c1-14(2)19-12-20(25)24-21(23-19)18(13-22-24)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14,22H,1-2H3
InChIKeyFHBULHCUYFOJOL-UHFFFAOYSA-N
XLogP4.96
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 19934675) is 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)c1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1.
What is the InChIKey of 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FHBULHCUYFOJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-14(2)19-12-20(25)24-21(23-19)18(13-22-24)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14,22H,1-2H3.
What are the key properties of 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 361.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19934675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).