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

C19H15Cl2N5O2 — CID 19330653

IUPAC3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1noc(-c2ccn(COc3ccc(Cl)cc3Cl)n2)n1
InChIInChI=1S/C19H15Cl2N5O2/c1-11-13(3-2-4-15(11)22)18-23-19(28-25-18)16-7-8-26(24-16)10-27-17-6-5-12(20)9-14(17)21/h2-9H,10,22H2,1H3
InChIKeyMYTLBUAMAOSALY-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.83
Rot. Bonds5

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

3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline (PubChem CID 19330653) has the molecular formula C19H15Cl2N5O2 and a molecular weight of 416.27 g/mol. Its IUPAC name is 3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
PubChem CID19330653
Molecular FormulaC19H15Cl2N5O2
Molecular Weight416.27 g/mol
Exact Mass415.06
IUPAC Name3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1noc(-c2ccn(COc3ccc(Cl)cc3Cl)n2)n1
InChIInChI=1S/C19H15Cl2N5O2/c1-11-13(3-2-4-15(11)22)18-23-19(28-25-18)16-7-8-26(24-16)10-27-17-6-5-12(20)9-14(17)21/h2-9H,10,22H2,1H3
InChIKeyMYTLBUAMAOSALY-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-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330648
3-[5-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330676
3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 100558702
5-[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326414
5-[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326371
5-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 19334537
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
5-[(2,4-dichlorophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926658
3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330655
[2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone
CID 19330668
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The IUPAC name of 3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline (CID 19330653) is 3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline.
What is the SMILES notation for 3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The canonical SMILES for 3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline is Cc1c(N)cccc1-c1noc(-c2ccn(COc3ccc(Cl)cc3Cl)n2)n1.
What is the InChIKey of 3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The InChIKey is MYTLBUAMAOSALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O2/c1-11-13(3-2-4-15(11)22)18-23-19(28-25-18)16-7-8-26(24-16)10-27-17-6-5-12(20)9-14(17)21/h2-9H,10,22H2,1H3.
What are the key properties of 3-[5-[1-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?
3-[5-[1-[(2,4-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-[(2,4-dichlorophenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline is sourced from PubChem (CID 19330653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).