ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate

C22H27F5N2O4 — CID 146279421

IUPACethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CCOC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1C
InChIInChI=1S/C22H27F5N2O4/c1-6-32-19(30)17-13(2)18(29(28-17)9-10-31-5)15-8-7-14(11-16(15)33-20(23)24)12-21(3,4)22(25,26)27/h7-8,11,20H,6,9-10,12H2,1-5H3
InChIKeyXBXJKKAKCLWFIF-UHFFFAOYSA-N
MW478.46 g/mol
LogP5.41
Rot. Bonds10

About ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate

ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate (PubChem CID 146279421) has the molecular formula C22H27F5N2O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate
PubChem CID146279421
Molecular FormulaC22H27F5N2O4
Molecular Weight478.46 g/mol
Exact Mass478.19
IUPAC Nameethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CCOC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1C
InChIInChI=1S/C22H27F5N2O4/c1-6-32-19(30)17-13(2)18(29(28-17)9-10-31-5)15-8-7-14(11-16(15)33-20(23)24)12-21(3,4)22(25,26)27/h7-8,11,20H,6,9-10,12H2,1-5H3
InChIKeyXBXJKKAKCLWFIF-UHFFFAOYSA-N
XLogP5.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate (CID 146279421) is ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(CCOC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1C.
What is the InChIKey of ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is XBXJKKAKCLWFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5N2O4/c1-6-32-19(30)17-13(2)18(29(28-17)9-10-31-5)15-8-7-14(11-16(15)33-20(23)24)12-21(3,4)22(25,26)27/h7-8,11,20H,6,9-10,12H2,1-5H3.
What are the key properties of ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate?
ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 478.46 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 146279421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).