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

C22H21F2N3O2S — CID 24953466

IUPAC2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1oc(C(C)(C)C)cc1-c1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C22H21F2N3O2S/c1-12-14(9-18(29-12)22(2,3)4)16-10-19-25-13(8-20(28)27(19)26-16)11-30-17-7-5-6-15(23)21(17)24/h5-10,26H,11H2,1-4H3
InChIKeyLJQQACVKSVVVAC-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.46
Rot. Bonds4

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

2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 24953466) has the molecular formula C22H21F2N3O2S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID24953466
Molecular FormulaC22H21F2N3O2S
Molecular Weight429.49 g/mol
Exact Mass429.13
IUPAC Name2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1oc(C(C)(C)C)cc1-c1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C22H21F2N3O2S/c1-12-14(9-18(29-12)22(2,3)4)16-10-19-25-13(8-20(28)27(19)26-16)11-30-17-7-5-6-15(23)21(17)24/h5-10,26H,11H2,1-4H3
InChIKeyLJQQACVKSVVVAC-UHFFFAOYSA-N
XLogP5.46
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 24953466) is 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1oc(C(C)(C)C)cc1-c1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LJQQACVKSVVVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2S/c1-12-14(9-18(29-12)22(2,3)4)16-10-19-25-13(8-20(28)27(19)26-16)11-30-17-7-5-6-15(23)21(17)24/h5-10,26H,11H2,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 429.49 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24953466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).