4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

C22H15FN4O4 — CID 67034785

IUPAC4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn3ccc(N4C(=O)OC[C@@H]4c4ccc(F)cc4)nc23)cc1
InChIInChI=1S/C22H15FN4O4/c23-16-7-5-14(6-8-16)18-12-31-22(30)27(18)19-9-10-26-20(25-19)17(11-24-26)13-1-3-15(4-2-13)21(28)29/h1-11,18H,12H2,(H,28,29)/t18-/m1/s1
InChIKeyGDOCAALWKCZOCQ-GOSISDBHSA-N
MW418.38 g/mol
LogP3.93
Rot. Bonds4

About 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (PubChem CID 67034785) has the molecular formula C22H15FN4O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
PubChem CID67034785
Molecular FormulaC22H15FN4O4
Molecular Weight418.38 g/mol
Exact Mass418.11
IUPAC Name4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn3ccc(N4C(=O)OC[C@@H]4c4ccc(F)cc4)nc23)cc1
InChIInChI=1S/C22H15FN4O4/c23-16-7-5-14(6-8-16)18-12-31-22(30)27(18)19-9-10-26-20(25-19)17(11-24-26)13-1-3-15(4-2-13)21(28)29/h1-11,18H,12H2,(H,28,29)/t18-/m1/s1
InChIKeyGDOCAALWKCZOCQ-GOSISDBHSA-N
XLogP3.93
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67035250
4-(2,4-difluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034288
3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67034416
9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione
CID 142338953
4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034445
4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
CID 142338970
(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
CID 154592186
2-fluoro-4-[5-[4-(5-fluoro-6-methyl-2-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N'-methanimidoylbenzenecarboximidamide
CID 123433545
(4S)-4-(1-ethyl-2-oxo-3-pyridinyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034466
4-(1-ethyl-2-oxo-3-pyridinyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034468
4-cyclohexyl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034961
(4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67036089

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (CID 67034785) is 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is O=C(O)c1ccc(-c2cnn3ccc(N4C(=O)OC[C@@H]4c4ccc(F)cc4)nc23)cc1.
What is the InChIKey of 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The InChIKey is GDOCAALWKCZOCQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H15FN4O4/c23-16-7-5-14(6-8-16)18-12-31-22(30)27(18)19-9-10-26-20(25-19)17(11-24-26)13-1-3-15(4-2-13)21(28)29/h1-11,18H,12H2,(H,28,29)/t18-/m1/s1.
What are the key properties of 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid has a molecular weight of 418.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 67034785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).