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

C20H15F2N3OS — CID 68605414

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc2c1-c1ccccc1
InChIInChI=1S/C20H15F2N3OS/c1-12-18(13-6-3-2-4-7-13)20-23-14(10-17(26)25(20)24-12)11-27-16-9-5-8-15(21)19(16)22/h2-10,24H,11H2,1H3
InChIKeyQCADEXRBPRBOKL-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.57
Rot. Bonds4

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

5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 68605414) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID68605414
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc2c1-c1ccccc1
InChIInChI=1S/C20H15F2N3OS/c1-12-18(13-6-3-2-4-7-13)20-23-14(10-17(26)25(20)24-12)11-27-16-9-5-8-15(21)19(16)22/h2-10,24H,11H2,1H3
InChIKeyQCADEXRBPRBOKL-UHFFFAOYSA-N
XLogP4.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 24958934
CID 24958935
CID 24958935
CID 24958936
CID 24958936
CID 24958937
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CID 51357088
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CID 2202596

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 68605414) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc2c1-c1ccccc1.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QCADEXRBPRBOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c1-12-18(13-6-3-2-4-7-13)20-23-14(10-17(26)25(20)24-12)11-27-16-9-5-8-15(21)19(16)22/h2-10,24H,11H2,1H3.
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 383.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 68605414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).