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

C13H13N5O — CID 65196138

IUPAC3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(N)ccc1-c1nc(-c2cnn(C)c2)no1
InChIInChI=1S/C13H13N5O/c1-8-5-10(14)3-4-11(8)13-16-12(17-19-13)9-6-15-18(2)7-9/h3-7H,14H2,1-2H3
InChIKeyCHQJUAIIYICFNI-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.03
Rot. Bonds2

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

3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65196138) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65196138
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(N)ccc1-c1nc(-c2cnn(C)c2)no1
InChIInChI=1S/C13H13N5O/c1-8-5-10(14)3-4-11(8)13-16-12(17-19-13)9-6-15-18(2)7-9/h3-7H,14H2,1-2H3
InChIKeyCHQJUAIIYICFNI-UHFFFAOYSA-N
XLogP2.03
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 65196138) is 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(N)ccc1-c1nc(-c2cnn(C)c2)no1.
What is the InChIKey of 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is CHQJUAIIYICFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-8-5-10(14)3-4-11(8)13-16-12(17-19-13)9-6-15-18(2)7-9/h3-7H,14H2,1-2H3.
What are the key properties of 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 255.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65196138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).