3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline

C19H14Cl2FN5O2 — CID 89219003

IUPAC3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
SMILESCc1[nH]ncc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1
InChIInChI=1S/C19H14Cl2FN5O2/c1-9-14(8-24-25-9)19-27-26-16(29-19)4-10-2-3-15(21)18(17(10)22)28-13-6-11(20)5-12(23)7-13/h2-3,5-8H,4,23H2,1H3,(H,24,25)
InChIKeyQOILUKBVNYZSTE-UHFFFAOYSA-N
MW434.26 g/mol
LogP5.18
Rot. Bonds5

About 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline (PubChem CID 89219003) has the molecular formula C19H14Cl2FN5O2 and a molecular weight of 434.26 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
PubChem CID89219003
Molecular FormulaC19H14Cl2FN5O2
Molecular Weight434.26 g/mol
Exact Mass433.05
IUPAC Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
SMILESCc1[nH]ncc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1
InChIInChI=1S/C19H14Cl2FN5O2/c1-9-14(8-24-25-9)19-27-26-16(29-19)4-10-2-3-15(21)18(17(10)22)28-13-6-11(20)5-12(23)7-13/h2-3,5-8H,4,23H2,1H3,(H,24,25)
InChIKeyQOILUKBVNYZSTE-UHFFFAOYSA-N
XLogP5.18
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.26
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219533
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
CID 89219550
3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219004
5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide
CID 89219724
3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219559
3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219548
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25129004
3-chloro-5-[6-chloro-3-[[5-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 69175214
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175705
3-chloro-5-[6-chloro-3-[[5-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69174673
3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153018

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline?
The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline (CID 89219003) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline.
What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline?
The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline is Cc1[nH]ncc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1.
What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline?
The InChIKey is QOILUKBVNYZSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN5O2/c1-9-14(8-24-25-9)19-27-26-16(29-19)4-10-2-3-15(21)18(17(10)22)28-13-6-11(20)5-12(23)7-13/h2-3,5-8H,4,23H2,1H3,(H,24,25).
What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline?
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline has a molecular weight of 434.26 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline is sourced from PubChem (CID 89219003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).