(4S)-4-(3-chloro-4-fluorophenyl)-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

C23H14ClF2N7O2 — CID 50922692

IUPAC(4S)-4-(3-chloro-4-fluorophenyl)-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
SMILESO=C1OC[C@H](c2ccc(F)c(Cl)c2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1
InChIInChI=1S/C23H14ClF2N7O2/c24-16-7-13(2-4-17(16)25)19-10-35-23(34)33(19)20-5-6-32-22(30-20)15(9-29-32)12-1-3-14(18(26)8-12)21-27-11-28-31-21/h1-9,11,19H,10H2,(H,27,28,31)/t19-/m1/s1
InChIKeyLGCITXMNOQGKAN-LJQANCHMSA-N
MW493.86 g/mol
LogP4.81
Rot. Bonds4

About (4S)-4-(3-chloro-4-fluorophenyl)-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

(4S)-4-(3-chloro-4-fluorophenyl)-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 (PubChem CID 50922692) has the molecular formula C23H14ClF2N7O2 and a molecular weight of 493.86 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-fluorophenyl)-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.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-fluorophenyl)-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
PubChem CID50922692
Molecular FormulaC23H14ClF2N7O2
Molecular Weight493.86 g/mol
Exact Mass493.09
IUPAC Name(4S)-4-(3-chloro-4-fluorophenyl)-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
SMILESO=C1OC[C@H](c2ccc(F)c(Cl)c2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1
InChIInChI=1S/C23H14ClF2N7O2/c24-16-7-13(2-4-17(16)25)19-10-35-23(34)33(19)20-5-6-32-22(30-20)15(9-29-32)12-1-3-14(18(26)8-12)21-27-11-28-31-21/h1-9,11,19H,10H2,(H,27,28,31)/t19-/m1/s1
InChIKeyLGCITXMNOQGKAN-LJQANCHMSA-N
XLogP4.81
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-4-fluorophenyl)-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?
The IUPAC name of (4S)-4-(3-chloro-4-fluorophenyl)-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 50922692) is (4S)-4-(3-chloro-4-fluorophenyl)-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.
What is the SMILES notation for (4S)-4-(3-chloro-4-fluorophenyl)-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?
The canonical SMILES for (4S)-4-(3-chloro-4-fluorophenyl)-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 is O=C1OC[C@H](c2ccc(F)c(Cl)c2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1.
What is the InChIKey of (4S)-4-(3-chloro-4-fluorophenyl)-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?
The InChIKey is LGCITXMNOQGKAN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H14ClF2N7O2/c24-16-7-13(2-4-17(16)25)19-10-35-23(34)33(19)20-5-6-32-22(30-20)15(9-29-32)12-1-3-14(18(26)8-12)21-27-11-28-31-21/h1-9,11,19H,10H2,(H,27,28,31)/t19-/m1/s1.
What are the key properties of (4S)-4-(3-chloro-4-fluorophenyl)-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?
(4S)-4-(3-chloro-4-fluorophenyl)-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 has a molecular weight of 493.86 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-4-fluorophenyl)-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 is sourced from PubChem (CID 50922692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).