(4S)-4-benzyl-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

C24H18FN7O2 — CID 67034619

IUPAC(4S)-4-benzyl-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](Cc2ccccc2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1
InChIInChI=1S/C24H18FN7O2/c25-20-11-16(6-7-18(20)22-26-14-27-30-22)19-12-28-31-9-8-21(29-23(19)31)32-17(13-34-24(32)33)10-15-4-2-1-3-5-15/h1-9,11-12,14,17H,10,13H2,(H,26,27,30)/t17-/m0/s1
InChIKeyLNGUFEPEXOQNJH-KRWDZBQOSA-N
MW455.45 g/mol
LogP3.89
Rot. Bonds5

About (4S)-4-benzyl-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-benzyl-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 67034619) has the molecular formula C24H18FN7O2 and a molecular weight of 455.45 g/mol. Its IUPAC name is (4S)-4-benzyl-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-benzyl-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 CID67034619
Molecular FormulaC24H18FN7O2
Molecular Weight455.45 g/mol
Exact Mass455.15
IUPAC Name(4S)-4-benzyl-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](Cc2ccccc2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1
InChIInChI=1S/C24H18FN7O2/c25-20-11-16(6-7-18(20)22-26-14-27-30-22)19-12-28-31-9-8-21(29-23(19)31)32-17(13-34-24(32)33)10-15-4-2-1-3-5-15/h1-9,11-12,14,17H,10,13H2,(H,26,27,30)/t17-/m0/s1
InChIKeyLNGUFEPEXOQNJH-KRWDZBQOSA-N
XLogP3.89
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-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-benzyl-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 67034619) is (4S)-4-benzyl-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-benzyl-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-benzyl-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](Cc2ccccc2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1.
What is the InChIKey of (4S)-4-benzyl-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 LNGUFEPEXOQNJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H18FN7O2/c25-20-11-16(6-7-18(20)22-26-14-27-30-22)19-12-28-31-9-8-21(29-23(19)31)32-17(13-34-24(32)33)10-15-4-2-1-3-5-15/h1-9,11-12,14,17H,10,13H2,(H,26,27,30)/t17-/m0/s1.
What are the key properties of (4S)-4-benzyl-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-benzyl-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 455.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-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 67034619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).