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

C17H10BrF2N3O2S — CID 87512460

IUPAC2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(S)c2cccc(F)c2F)nc2cc(-c3ccc(Br)o3)[nH]n12
InChIInChI=1S/C17H10BrF2N3O2S/c18-13-5-4-12(25-13)10-6-14-21-11(7-15(24)23(14)22-10)17(26)8-2-1-3-9(19)16(8)20/h1-7,17,22,26H
InChIKeySECGZNIMJHCFHL-UHFFFAOYSA-N
MW438.25 g/mol
LogP4.34
Rot. Bonds3

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

2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 87512460) has the molecular formula C17H10BrF2N3O2S and a molecular weight of 438.25 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID87512460
Molecular FormulaC17H10BrF2N3O2S
Molecular Weight438.25 g/mol
Exact Mass436.96
IUPAC Name2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(S)c2cccc(F)c2F)nc2cc(-c3ccc(Br)o3)[nH]n12
InChIInChI=1S/C17H10BrF2N3O2S/c18-13-5-4-12(25-13)10-6-14-21-11(7-15(24)23(14)22-10)17(26)8-2-1-3-9(19)16(8)20/h1-7,17,22,26H
InChIKeySECGZNIMJHCFHL-UHFFFAOYSA-N
XLogP4.34
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 87512460) is 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(S)c2cccc(F)c2F)nc2cc(-c3ccc(Br)o3)[nH]n12.
What is the InChIKey of 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SECGZNIMJHCFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF2N3O2S/c18-13-5-4-12(25-13)10-6-14-21-11(7-15(24)23(14)22-10)17(26)8-2-1-3-9(19)16(8)20/h1-7,17,22,26H.
What are the key properties of 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 438.25 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 87512460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).