2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H11N5O — CID 65196544

IUPAC2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCn1cc(-c2noc(-c3ccccc3N)n2)cn1
InChIInChI=1S/C12H11N5O/c1-17-7-8(6-14-17)11-15-12(18-16-11)9-4-2-3-5-10(9)13/h2-7H,13H2,1H3
InChIKeyMEPHROCOMIXJJC-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.72
Rot. Bonds2

About 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline

2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65196544) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65196544
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCn1cc(-c2noc(-c3ccccc3N)n2)cn1
InChIInChI=1S/C12H11N5O/c1-17-7-8(6-14-17)11-15-12(18-16-11)9-4-2-3-5-10(9)13/h2-7H,13H2,1H3
InChIKeyMEPHROCOMIXJJC-UHFFFAOYSA-N
XLogP1.72
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 113447849
3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65196138
2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813758
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114329249
(R)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832490
(S)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832487
4-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 135966775
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43329885
3-(1-methylpyrazol-4-yl)-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole
CID 71924876
N-[[5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]methanesulfonamide
CID 71973848
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114016525
4-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 115914049

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 65196544) is 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is Cn1cc(-c2noc(-c3ccccc3N)n2)cn1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is MEPHROCOMIXJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-17-7-8(6-14-17)11-15-12(18-16-11)9-4-2-3-5-10(9)13/h2-7H,13H2,1H3.
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 241.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65196544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).