1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine

C21H20FN5O2 — CID 99616390

IUPAC1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine
SMILESCOc1ccc(-c2noc([C@H](C)Nc3cnn(-c4ccccc4F)c3C)n2)cc1
InChIInChI=1S/C21H20FN5O2/c1-13(21-25-20(26-29-21)15-8-10-16(28-3)11-9-15)24-18-12-23-27(14(18)2)19-7-5-4-6-17(19)22/h4-13,24H,1-3H3/t13-/m0/s1
InChIKeyYBPCNJOUQULFOZ-ZDUSSCGKSA-N
MW393.42 g/mol
LogP4.55
Rot. Bonds6

About 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine

1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine (PubChem CID 99616390) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine
PubChem CID99616390
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine
SMILESCOc1ccc(-c2noc([C@H](C)Nc3cnn(-c4ccccc4F)c3C)n2)cc1
InChIInChI=1S/C21H20FN5O2/c1-13(21-25-20(26-29-21)15-8-10-16(28-3)11-9-15)24-18-12-23-27(14(18)2)19-7-5-4-6-17(19)22/h4-13,24H,1-3H3/t13-/m0/s1
InChIKeyYBPCNJOUQULFOZ-ZDUSSCGKSA-N
XLogP4.55
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine?
The IUPAC name of 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine (CID 99616390) is 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine is COc1ccc(-c2noc([C@H](C)Nc3cnn(-c4ccccc4F)c3C)n2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine?
The InChIKey is YBPCNJOUQULFOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-13(21-25-20(26-29-21)15-8-10-16(28-3)11-9-15)24-18-12-23-27(14(18)2)19-7-5-4-6-17(19)22/h4-13,24H,1-3H3/t13-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine?
1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine has a molecular weight of 393.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-methylpyrazol-4-amine is sourced from PubChem (CID 99616390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).