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

C19H13F2N3OS — CID 24952413

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2cc(-c3ccccc3)[nH]n12
InChIInChI=1S/C19H13F2N3OS/c20-14-7-4-8-16(19(14)21)26-11-13-9-18(25)24-17(22-13)10-15(23-24)12-5-2-1-3-6-12/h1-10,23H,11H2
InChIKeyCRMXQKXNOUQWNM-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.26
Rot. Bonds4

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

5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 24952413) has the molecular formula C19H13F2N3OS and a molecular weight of 369.40 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID24952413
Molecular FormulaC19H13F2N3OS
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2cc(-c3ccccc3)[nH]n12
InChIInChI=1S/C19H13F2N3OS/c20-14-7-4-8-16(19(14)21)26-11-13-9-18(25)24-17(22-13)10-15(23-24)12-5-2-1-3-6-12/h1-10,23H,11H2
InChIKeyCRMXQKXNOUQWNM-UHFFFAOYSA-N
XLogP4.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 24952413) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2cccc(F)c2F)nc2cc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CRMXQKXNOUQWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3OS/c20-14-7-4-8-16(19(14)21)26-11-13-9-18(25)24-17(22-13)10-15(23-24)12-5-2-1-3-6-12/h1-10,23H,11H2.
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 369.40 g/mol, XLogP of 4.26, 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-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24952413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).