3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline

C19H15Cl2N5O2 — CID 19330648

IUPAC3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1noc(-c2ccn(COc3cccc(Cl)c3Cl)n2)n1
InChIInChI=1S/C19H15Cl2N5O2/c1-11-12(4-2-6-14(11)22)18-23-19(28-25-18)15-8-9-26(24-15)10-27-16-7-3-5-13(20)17(16)21/h2-9H,10,22H2,1H3
InChIKeyBSHNOGNLDQEDFS-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.83
Rot. Bonds5

About 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline

3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline (PubChem CID 19330648) has the molecular formula C19H15Cl2N5O2 and a molecular weight of 416.27 g/mol. Its IUPAC name is 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
PubChem CID19330648
Molecular FormulaC19H15Cl2N5O2
Molecular Weight416.27 g/mol
Exact Mass415.06
IUPAC Name3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1noc(-c2ccn(COc3cccc(Cl)c3Cl)n2)n1
InChIInChI=1S/C19H15Cl2N5O2/c1-11-12(4-2-6-14(11)22)18-23-19(28-25-18)15-8-9-26(24-15)10-27-16-7-3-5-13(20)17(16)21/h2-9H,10,22H2,1H3
InChIKeyBSHNOGNLDQEDFS-UHFFFAOYSA-N
XLogP4.83
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330653
3-[5-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330676
5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326371
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330655
5-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 19334537
5-[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326414
3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 100558702
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330608
1-[(2,3-dichlorophenoxy)methyl]-N-phenylpyrazole-3-carboxamide
CID 19269594
1-[(2,3-dichlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19269620

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The IUPAC name of 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline (CID 19330648) is 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline.
What is the SMILES notation for 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The canonical SMILES for 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline is Cc1c(N)cccc1-c1noc(-c2ccn(COc3cccc(Cl)c3Cl)n2)n1.
What is the InChIKey of 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The InChIKey is BSHNOGNLDQEDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O2/c1-11-12(4-2-6-14(11)22)18-23-19(28-25-18)15-8-9-26(24-15)10-27-16-7-3-5-13(20)17(16)21/h2-9H,10,22H2,1H3.
What are the key properties of 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?
3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline has a molecular weight of 416.27 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline is sourced from PubChem (CID 19330648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).