methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate

C22H20Cl2N2O5 — CID 91009538

IUPACmethyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1Oc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C22H20Cl2N2O5/c1-14-20(22(27)28-3)21(26(2)25-14)31-18-10-8-17(9-11-18)30-16-6-4-15(5-7-16)29-13-12-19(23)24/h4-12H,13H2,1-3H3
InChIKeyFUOREZBWNFKNEL-UHFFFAOYSA-N
MW463.32 g/mol
LogP5.80
Rot. Bonds8

About methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate

methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 91009538) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate
PubChem CID91009538
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Namemethyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1Oc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C22H20Cl2N2O5/c1-14-20(22(27)28-3)21(26(2)25-14)31-18-10-8-17(9-11-18)30-16-6-4-15(5-7-16)29-13-12-19(23)24/h4-12H,13H2,1-3H3
InChIKeyFUOREZBWNFKNEL-UHFFFAOYSA-N
XLogP5.80
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine
CID 91278900
1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole
CID 90881221
2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile
CID 91205481
1,3-dimethyl-5-[4-(methylamino)phenoxy]pyrazole-4-carboxamide
CID 55243072
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
CID 43807116
5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952454
5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63750938
3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one
CID 139900535
5-(4-ethylphenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952346
CID 11028273
CID 11028273
5-[4-(4-methoxyphenoxy)phenoxy]-1,3,4-trimethylpyrazole
CID 70868271

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate (CID 91009538) is methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate is COC(=O)c1c(C)nn(C)c1Oc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1.
What is the InChIKey of methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is FUOREZBWNFKNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-14-20(22(27)28-3)21(26(2)25-14)31-18-10-8-17(9-11-18)30-16-6-4-15(5-7-16)29-13-12-19(23)24/h4-12H,13H2,1-3H3.
What are the key properties of methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate?
methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 463.32 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 91009538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).