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

C21H17Cl3N2O4 — CID 91008865

IUPAC5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2ccc(Oc3ccc(OCC=C(Cl)Cl)cc3Cl)cc2)c1C=O
InChIInChI=1S/C21H17Cl3N2O4/c1-13-17(12-27)21(26(2)25-13)30-15-5-3-14(4-6-15)29-19-8-7-16(11-18(19)22)28-10-9-20(23)24/h3-9,11-12H,10H2,1-2H3
InChIKeyQZBYDSPMBDAVGE-UHFFFAOYSA-N
MW467.74 g/mol
LogP6.48
Rot. Bonds8

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

5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 91008865) has the molecular formula C21H17Cl3N2O4 and a molecular weight of 467.74 g/mol. Its IUPAC name is 5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID91008865
Molecular FormulaC21H17Cl3N2O4
Molecular Weight467.74 g/mol
Exact Mass466.03
IUPAC Name5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2ccc(Oc3ccc(OCC=C(Cl)Cl)cc3Cl)cc2)c1C=O
InChIInChI=1S/C21H17Cl3N2O4/c1-13-17(12-27)21(26(2)25-13)30-15-5-3-14(4-6-15)29-19-8-7-16(11-18(19)22)28-10-9-20(23)24/h3-9,11-12H,10H2,1-2H3
InChIKeyQZBYDSPMBDAVGE-UHFFFAOYSA-N
XLogP6.48
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde (CID 91008865) is 5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(Oc2ccc(Oc3ccc(OCC=C(Cl)Cl)cc3Cl)cc2)c1C=O.
What is the InChIKey of 5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is QZBYDSPMBDAVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O4/c1-13-17(12-27)21(26(2)25-13)30-15-5-3-14(4-6-15)29-19-8-7-16(11-18(19)22)28-10-9-20(23)24/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
5-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 467.74 g/mol, XLogP of 6.48, 8 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-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 91008865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).