3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H15F2N3OS — CID 24952763

IUPAC3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2c(Cc3ccccc3)c[nH]n12
InChIInChI=1S/C20H15F2N3OS/c21-16-7-4-8-17(19(16)22)27-12-15-10-18(26)25-20(24-15)14(11-23-25)9-13-5-2-1-3-6-13/h1-8,10-11,23H,9,12H2
InChIKeyPABPMMBJNUIUBZ-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.18
Rot. Bonds5

About 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 24952763) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID24952763
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2c(Cc3ccccc3)c[nH]n12
InChIInChI=1S/C20H15F2N3OS/c21-16-7-4-8-17(19(16)22)27-12-15-10-18(26)25-20(24-15)14(11-23-25)9-13-5-2-1-3-6-13/h1-8,10-11,23H,9,12H2
InChIKeyPABPMMBJNUIUBZ-UHFFFAOYSA-N
XLogP4.18
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 24952763) is 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2cccc(F)c2F)nc2c(Cc3ccccc3)c[nH]n12.
What is the InChIKey of 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PABPMMBJNUIUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c21-16-7-4-8-17(19(16)22)27-12-15-10-18(26)25-20(24-15)14(11-23-25)9-13-5-2-1-3-6-13/h1-8,10-11,23H,9,12H2.
What are the key properties of 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 383.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24952763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).