ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate

C21H16F5N3O3 — CID 59547919

IUPACethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F5N3O3/c1-2-32-20(31)12-6-7-13(14(10-12)21(24,25)26)11-29-9-8-17(28-29)27-19(30)18-15(22)4-3-5-16(18)23/h3-10H,2,11H2,1H3,(H,27,28,30)
InChIKeyCEZRAWRRGZPPSD-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.66
Rot. Bonds6

About ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate

ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 59547919) has the molecular formula C21H16F5N3O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate
PubChem CID59547919
Molecular FormulaC21H16F5N3O3
Molecular Weight453.37 g/mol
Exact Mass453.11
IUPAC Nameethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F5N3O3/c1-2-32-20(31)12-6-7-13(14(10-12)21(24,25)26)11-29-9-8-17(28-29)27-19(30)18-15(22)4-3-5-16(18)23/h3-10H,2,11H2,1H3,(H,27,28,30)
InChIKeyCEZRAWRRGZPPSD-UHFFFAOYSA-N
XLogP4.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate (CID 59547919) is ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is CEZRAWRRGZPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O3/c1-2-32-20(31)12-6-7-13(14(10-12)21(24,25)26)11-29-9-8-17(28-29)27-19(30)18-15(22)4-3-5-16(18)23/h3-10H,2,11H2,1H3,(H,27,28,30).
What are the key properties of ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate?
ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 453.37 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 59547919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).