2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile

C23H20Cl2N4O4 — CID 91205481

IUPAC2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile
SMILESCc1nn(C)c(Oc2ccc(Oc3ccc(OCC=C(Cl)Cl)cc3)cc2)c1C=NOCC#N
InChIInChI=1S/C23H20Cl2N4O4/c1-16-21(15-27-31-14-12-26)23(29(2)28-16)33-20-9-7-19(8-10-20)32-18-5-3-17(4-6-18)30-13-11-22(24)25/h3-11,15H,13-14H2,1-2H3
InChIKeyMKEUWBYITXSQKV-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.89
Rot. Bonds10

About 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile

2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile (PubChem CID 91205481) has the molecular formula C23H20Cl2N4O4 and a molecular weight of 487.34 g/mol. Its IUPAC name is 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile.

Molecular Properties

Compound Name2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile
PubChem CID91205481
Molecular FormulaC23H20Cl2N4O4
Molecular Weight487.34 g/mol
Exact Mass486.09
IUPAC Name2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile
SMILESCc1nn(C)c(Oc2ccc(Oc3ccc(OCC=C(Cl)Cl)cc3)cc2)c1C=NOCC#N
InChIInChI=1S/C23H20Cl2N4O4/c1-16-21(15-27-31-14-12-26)23(29(2)28-16)33-20-9-7-19(8-10-20)32-18-5-3-17(4-6-18)30-13-11-22(24)25/h3-11,15H,13-14H2,1-2H3
InChIKeyMKEUWBYITXSQKV-UHFFFAOYSA-N
XLogP5.89
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine
CID 91278900
methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate
CID 91009538
1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole
CID 90881221
(E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine
CID 173489956
(E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155553633
1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine
CID 88631662
methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 54294663
4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol
CID 76606768
5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole
CID 89089072
4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol
CID 76606769
2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
CID 87461370
N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 88527658

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile?
The IUPAC name of 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile (CID 91205481) is 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile.
What is the SMILES notation for 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile?
The canonical SMILES for 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile is Cc1nn(C)c(Oc2ccc(Oc3ccc(OCC=C(Cl)Cl)cc3)cc2)c1C=NOCC#N.
What is the InChIKey of 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile?
The InChIKey is MKEUWBYITXSQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4/c1-16-21(15-27-31-14-12-26)23(29(2)28-16)33-20-9-7-19(8-10-20)32-18-5-3-17(4-6-18)30-13-11-22(24)25/h3-11,15H,13-14H2,1-2H3.
What are the key properties of 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile?
2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile has a molecular weight of 487.34 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile is sourced from PubChem (CID 91205481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).