(4S)-4-(4-fluorophenyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one

C23H16FN7O2 — CID 50995017

IUPAC(4S)-4-(4-fluorophenyl)-3-[3-[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)cc2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1
InChIInChI=1S/C23H16FN7O2/c24-17-7-5-15(6-8-17)19-12-33-23(32)31(19)20-9-10-30-22(28-20)18(11-27-30)14-1-3-16(4-2-14)21-25-13-26-29-21/h1-11,13,19H,12H2,(H,25,26,29)/t19-/m1/s1
InChIKeyYLQTTYPTOSGNDO-LJQANCHMSA-N
MW441.43 g/mol
LogP4.02
Rot. Bonds4

About (4S)-4-(4-fluorophenyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one

(4S)-4-(4-fluorophenyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 50995017) has the molecular formula C23H16FN7O2 and a molecular weight of 441.43 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-3-[3-[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-(4-fluorophenyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
PubChem CID50995017
Molecular FormulaC23H16FN7O2
Molecular Weight441.43 g/mol
Exact Mass441.13
IUPAC Name(4S)-4-(4-fluorophenyl)-3-[3-[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)cc2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1
InChIInChI=1S/C23H16FN7O2/c24-17-7-5-15(6-8-17)19-12-33-23(32)31(19)20-9-10-30-22(28-20)18(11-27-30)14-1-3-16(4-2-14)21-25-13-26-29-21/h1-11,13,19H,12H2,(H,25,26,29)/t19-/m1/s1
InChIKeyYLQTTYPTOSGNDO-LJQANCHMSA-N
XLogP4.02
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-3-[3-[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-(4-fluorophenyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one (CID 50995017) is (4S)-4-(4-fluorophenyl)-3-[3-[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-(4-fluorophenyl)-3-[3-[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-(4-fluorophenyl)-3-[3-[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)cc2)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is YLQTTYPTOSGNDO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H16FN7O2/c24-17-7-5-15(6-8-17)19-12-33-23(32)31(19)20-9-10-30-22(28-20)18(11-27-30)14-1-3-16(4-2-14)21-25-13-26-29-21/h1-11,13,19H,12H2,(H,25,26,29)/t19-/m1/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
(4S)-4-(4-fluorophenyl)-3-[3-[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 441.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-3-[3-[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 50995017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).