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

C18H13F2N3O2S — CID 24954520

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1occc1-c1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C18H13F2N3O2S/c1-10-12(5-6-25-10)14-8-16-21-11(7-17(24)23(16)22-14)9-26-15-4-2-3-13(19)18(15)20/h2-8,22H,9H2,1H3
InChIKeyQUMJBHWVJJVDKP-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.16
Rot. Bonds4

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

5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 24954520) has the molecular formula C18H13F2N3O2S and a molecular weight of 373.38 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID24954520
Molecular FormulaC18H13F2N3O2S
Molecular Weight373.38 g/mol
Exact Mass373.07
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1occc1-c1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C18H13F2N3O2S/c1-10-12(5-6-25-10)14-8-16-21-11(7-17(24)23(16)22-14)9-26-15-4-2-3-13(19)18(15)20/h2-8,22H,9H2,1H3
InChIKeyQUMJBHWVJJVDKP-UHFFFAOYSA-N
XLogP4.16
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 24954520) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1occc1-c1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QUMJBHWVJJVDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O2S/c1-10-12(5-6-25-10)14-8-16-21-11(7-17(24)23(16)22-14)9-26-15-4-2-3-13(19)18(15)20/h2-8,22H,9H2,1H3.
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 373.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24954520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).