5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one

C23H16FN5O4S — CID 68642353

IUPAC5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H16FN5O4S/c24-17-9-5-4-6-15(17)14-29-20(18-10-11-33-28-18)12-19(27-29)22-25-13-21(23(30)26-22)34(31,32)16-7-2-1-3-8-16/h1-13H,14H2,(H,25,26,30)
InChIKeyOPCSEPPKNFLVLU-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.31
Rot. Bonds6

About 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one

5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one (PubChem CID 68642353) has the molecular formula C23H16FN5O4S and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
PubChem CID68642353
Molecular FormulaC23H16FN5O4S
Molecular Weight477.48 g/mol
Exact Mass477.09
IUPAC Name5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H16FN5O4S/c24-17-9-5-4-6-15(17)14-29-20(18-10-11-33-28-18)12-19(27-29)22-25-13-21(23(30)26-22)34(31,32)16-7-2-1-3-8-16/h1-13H,14H2,(H,25,26,30)
InChIKeyOPCSEPPKNFLVLU-UHFFFAOYSA-N
XLogP3.31
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one (CID 68642353) is 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The InChIKey is OPCSEPPKNFLVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O4S/c24-17-9-5-4-6-15(17)14-29-20(18-10-11-33-28-18)12-19(27-29)22-25-13-21(23(30)26-22)34(31,32)16-7-2-1-3-8-16/h1-13H,14H2,(H,25,26,30).
What are the key properties of 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one?
5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one has a molecular weight of 477.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 68642353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).