3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

C19H23FN6O — CID 99823662

IUPAC3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1cc(N2CCN([C@@H](C)c3nc(-c4ccc(C)c(F)c4)no3)CC2)n[nH]1
InChIInChI=1S/C19H23FN6O/c1-12-4-5-15(11-16(12)20)18-21-19(27-24-18)14(3)25-6-8-26(9-7-25)17-10-13(2)22-23-17/h4-5,10-11,14H,6-9H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyQAGQCBZQXMJLGN-AWEZNQCLSA-N
MW370.43 g/mol
LogP3.10
Rot. Bonds4

About 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 99823662) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID99823662
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1cc(N2CCN([C@@H](C)c3nc(-c4ccc(C)c(F)c4)no3)CC2)n[nH]1
InChIInChI=1S/C19H23FN6O/c1-12-4-5-15(11-16(12)20)18-21-19(27-24-18)14(3)25-6-8-26(9-7-25)17-10-13(2)22-23-17/h4-5,10-11,14H,6-9H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyQAGQCBZQXMJLGN-AWEZNQCLSA-N
XLogP3.10
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 99823662) is 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1cc(N2CCN([C@@H](C)c3nc(-c4ccc(C)c(F)c4)no3)CC2)n[nH]1.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is QAGQCBZQXMJLGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-12-4-5-15(11-16(12)20)18-21-19(27-24-18)14(3)25-6-8-26(9-7-25)17-10-13(2)22-23-17/h4-5,10-11,14H,6-9H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 370.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99823662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).