5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde

C21H17Cl3N2O4 — CID 89233086

IUPAC5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCC(Oc1ccc(Oc2ccc(Oc3c(C=O)c(C)nn3C)cc2)c(Cl)c1)=C(Cl)Cl
InChIInChI=1S/C21H17Cl3N2O4/c1-12-17(11-27)21(26(3)25-12)30-15-6-4-14(5-7-15)29-19-9-8-16(10-18(19)22)28-13(2)20(23)24/h4-11H,1-3H3
InChIKeyQRJPZHLYHMCTAX-UHFFFAOYSA-N
MW467.74 g/mol
LogP6.82
Rot. Bonds7

About 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde

5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 89233086) has the molecular formula C21H17Cl3N2O4 and a molecular weight of 467.74 g/mol. Its IUPAC name is 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID89233086
Molecular FormulaC21H17Cl3N2O4
Molecular Weight467.74 g/mol
Exact Mass466.03
IUPAC Name5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCC(Oc1ccc(Oc2ccc(Oc3c(C=O)c(C)nn3C)cc2)c(Cl)c1)=C(Cl)Cl
InChIInChI=1S/C21H17Cl3N2O4/c1-12-17(11-27)21(26(3)25-12)30-15-6-4-14(5-7-15)29-19-9-8-16(10-18(19)22)28-13(2)20(23)24/h4-11H,1-3H3
InChIKeyQRJPZHLYHMCTAX-UHFFFAOYSA-N
XLogP6.82
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde (CID 89233086) is 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde is CC(Oc1ccc(Oc2ccc(Oc3c(C=O)c(C)nn3C)cc2)c(Cl)c1)=C(Cl)Cl.
What is the InChIKey of 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is QRJPZHLYHMCTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O4/c1-12-17(11-27)21(26(3)25-12)30-15-6-4-14(5-7-15)29-19-9-8-16(10-18(19)22)28-13(2)20(23)24/h4-11H,1-3H3.
What are the key properties of 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 467.74 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-chloro-4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 89233086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).