1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole

C19H16ClF3N2O3 — CID 57458213

IUPAC1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C19H16ClF3N2O3/c1-26-16-8-7-13(10-17(16)27-2)28-11-12-9-18(19(21,22)23)24-25(12)15-6-4-3-5-14(15)20/h3-10H,11H2,1-2H3
InChIKeyYPFLHYBNYSATCN-UHFFFAOYSA-N
MW412.80 g/mol
LogP5.14
Rot. Bonds6

About 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole

1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 57458213) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID57458213
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C19H16ClF3N2O3/c1-26-16-8-7-13(10-17(16)27-2)28-11-12-9-18(19(21,22)23)24-25(12)15-6-4-3-5-14(15)20/h3-10H,11H2,1-2H3
InChIKeyYPFLHYBNYSATCN-UHFFFAOYSA-N
XLogP5.14
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.80
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole (CID 57458213) is 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole is COc1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is YPFLHYBNYSATCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c1-26-16-8-7-13(10-17(16)27-2)28-11-12-9-18(19(21,22)23)24-25(12)15-6-4-3-5-14(15)20/h3-10H,11H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 412.80 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[(3,4-dimethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57458213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).