5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C20H15Cl2F3N2O4 — CID 87545961

IUPAC5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(COc2cc(Oc3c(C=O)c(C(F)(F)F)nn3C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H15Cl2F3N2O4/c1-27-19(13(9-28)18(26-27)20(23,24)25)31-17-8-16(14(21)7-15(17)22)30-10-11-3-5-12(29-2)6-4-11/h3-9H,10H2,1-2H3
InChIKeyQKOKGFSGNPFYPB-UHFFFAOYSA-N
MW475.25 g/mol
LogP5.94
Rot. Bonds7

About 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 87545961) has the molecular formula C20H15Cl2F3N2O4 and a molecular weight of 475.25 g/mol. Its IUPAC name is 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID87545961
Molecular FormulaC20H15Cl2F3N2O4
Molecular Weight475.25 g/mol
Exact Mass474.04
IUPAC Name5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(COc2cc(Oc3c(C=O)c(C(F)(F)F)nn3C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H15Cl2F3N2O4/c1-27-19(13(9-28)18(26-27)20(23,24)25)31-17-8-16(14(21)7-15(17)22)30-10-11-3-5-12(29-2)6-4-11/h3-9H,10H2,1-2H3
InChIKeyQKOKGFSGNPFYPB-UHFFFAOYSA-N
XLogP5.94
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.25
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-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-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 87545961) is 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is COc1ccc(COc2cc(Oc3c(C=O)c(C(F)(F)F)nn3C)c(Cl)cc2Cl)cc1.
What is the InChIKey of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is QKOKGFSGNPFYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O4/c1-27-19(13(9-28)18(26-27)20(23,24)25)31-17-8-16(14(21)7-15(17)22)30-10-11-3-5-12(29-2)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 475.25 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87545961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).