1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole

C25H21Cl2F3N2O — CID 71094446

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cccc(C)c1C1C=CC(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)=CC1
InChIInChI=1S/C25H21Cl2F3N2O/c1-15-5-3-6-16(2)23(15)17-9-11-19(12-10-17)33-14-18-13-22(25(28,29)30)31-32(18)24-20(26)7-4-8-21(24)27/h3-9,11-13,17H,10,14H2,1-2H3
InChIKeyVBOYNIKTLRPSPQ-UHFFFAOYSA-N
MW493.36 g/mol
LogP7.96
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole

1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole (PubChem CID 71094446) has the molecular formula C25H21Cl2F3N2O and a molecular weight of 493.36 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole
PubChem CID71094446
Molecular FormulaC25H21Cl2F3N2O
Molecular Weight493.36 g/mol
Exact Mass492.10
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cccc(C)c1C1C=CC(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)=CC1
InChIInChI=1S/C25H21Cl2F3N2O/c1-15-5-3-6-16(2)23(15)17-9-11-19(12-10-17)33-14-18-13-22(25(28,29)30)31-32(18)24-20(26)7-4-8-21(24)27/h3-9,11-13,17H,10,14H2,1-2H3
InChIKeyVBOYNIKTLRPSPQ-UHFFFAOYSA-N
XLogP7.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole (CID 71094446) is 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole is Cc1cccc(C)c1C1C=CC(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)=CC1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is VBOYNIKTLRPSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O/c1-15-5-3-6-16(2)23(15)17-9-11-19(12-10-17)33-14-18-13-22(25(28,29)30)31-32(18)24-20(26)7-4-8-21(24)27/h3-9,11-13,17H,10,14H2,1-2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 493.36 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 71094446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).