5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide

C23H23Cl2N3O5 — CID 86638196

IUPAC5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide
SMILESC=Cc1c(C(=O)N(C)OC)nn(C)c1Oc1cc(OCc2ccc(OC)cc2)c(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N3O5/c1-6-16-21(22(29)28(3)31-5)26-27(2)23(16)33-20-12-19(17(24)11-18(20)25)32-13-14-7-9-15(30-4)10-8-14/h6-12H,1,13H2,2-5H3
InChIKeyAELLXLBDTZNLHV-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.38
Rot. Bonds9

About 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide

5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 86638196) has the molecular formula C23H23Cl2N3O5 and a molecular weight of 492.36 g/mol. Its IUPAC name is 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide
PubChem CID86638196
Molecular FormulaC23H23Cl2N3O5
Molecular Weight492.36 g/mol
Exact Mass491.10
IUPAC Name5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide
SMILESC=Cc1c(C(=O)N(C)OC)nn(C)c1Oc1cc(OCc2ccc(OC)cc2)c(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N3O5/c1-6-16-21(22(29)28(3)31-5)26-27(2)23(16)33-20-12-19(17(24)11-18(20)25)32-13-14-7-9-15(30-4)10-8-14/h6-12H,1,13H2,2-5H3
InChIKeyAELLXLBDTZNLHV-UHFFFAOYSA-N
XLogP5.38
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole
CID 68710313
1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol
CID 68709090
2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine
CID 68710504
(2S)-2-[2,4-dichloro-5-[4-ethenyl-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68710540
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methylpyrazole-3-carboxamide
CID 87192160
3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one
CID 90127502
6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
CID 90127421
2-chloro-1-ethenyl-4-[(4-methoxyphenyl)methoxy]benzene
CID 134457948
3-chloro-N,6-dimethoxy-N-methylpyridine-2-carboxamide
CID 171547824
2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 160686333
3-chloro-5-[(4-methoxyphenyl)methoxy]pyridine-4-carbaldehyde
CID 22607272

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide (CID 86638196) is 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide is C=Cc1c(C(=O)N(C)OC)nn(C)c1Oc1cc(OCc2ccc(OC)cc2)c(Cl)cc1Cl.
What is the InChIKey of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is AELLXLBDTZNLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5/c1-6-16-21(22(29)28(3)31-5)26-27(2)23(16)33-20-12-19(17(24)11-18(20)25)32-13-14-7-9-15(30-4)10-8-14/h6-12H,1,13H2,2-5H3.
What are the key properties of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide?
5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 492.36 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 86638196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).