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

C37H32F4N6O3S2 — CID 159654658

IUPAC2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(-c2cc3nc(CSc4cccc(F)c4F)cc(=O)n3[nH]2)c(C)o1.O=c1cc(CSc2cccc(F)c2F)nc2cc(C3CCCC3)[nH]n12
InChIInChI=1S/C19H15F2N3O2S.C18H17F2N3OS/c1-10-6-13(11(2)26-10)15-8-17-22-12(7-18(25)24(17)23-15)9-27-16-5-3-4-14(20)19(16)21;19-13-6-3-7-15(18(13)20)25-10-12-8-17(24)23-16(21-12)9-14(22-23)11-4-1-2-5-11/h3-8,23H,9H2,1-2H3;3,6-9,11,22H,1-2,4-5,10H2
InChIKeyMLKNREUVKWNBST-UHFFFAOYSA-N
MW748.83 g/mol
LogP8.72
Rot. Bonds8

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

2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 159654658) has the molecular formula C37H32F4N6O3S2 and a molecular weight of 748.83 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID159654658
Molecular FormulaC37H32F4N6O3S2
Molecular Weight748.83 g/mol
Exact Mass748.19
IUPAC Name2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(-c2cc3nc(CSc4cccc(F)c4F)cc(=O)n3[nH]2)c(C)o1.O=c1cc(CSc2cccc(F)c2F)nc2cc(C3CCCC3)[nH]n12
InChIInChI=1S/C19H15F2N3O2S.C18H17F2N3OS/c1-10-6-13(11(2)26-10)15-8-17-22-12(7-18(25)24(17)23-15)9-27-16-5-3-4-14(20)19(16)21;19-13-6-3-7-15(18(13)20)25-10-12-8-17(24)23-16(21-12)9-14(22-23)11-4-1-2-5-11/h3-8,23H,9H2,1-2H3;3,6-9,11,22H,1-2,4-5,10H2
InChIKeyMLKNREUVKWNBST-UHFFFAOYSA-N
XLogP8.72
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.83
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 159654658) is 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(-c2cc3nc(CSc4cccc(F)c4F)cc(=O)n3[nH]2)c(C)o1.O=c1cc(CSc2cccc(F)c2F)nc2cc(C3CCCC3)[nH]n12.
What is the InChIKey of 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MLKNREUVKWNBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2S.C18H17F2N3OS/c1-10-6-13(11(2)26-10)15-8-17-22-12(7-18(25)24(17)23-15)9-27-16-5-3-4-14(20)19(16)21;19-13-6-3-7-15(18(13)20)25-10-12-8-17(24)23-16(21-12)9-14(22-23)11-4-1-2-5-11/h3-8,23H,9H2,1-2H3;3,6-9,11,22H,1-2,4-5,10H2.
What are the key properties of 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 748.83 g/mol, XLogP of 8.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2,5-dimethylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 159654658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).