ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate

C19H20F3N3O2 — CID 167313180

IUPACethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC23CC(C(F)(F)F)(C2)C3)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C19H20F3N3O2/c1-3-27-16(26)14-8-15(25(24-14)13-6-4-12(2)5-7-13)23-18-9-17(10-18,11-18)19(20,21)22/h4-8,23H,3,9-11H2,1-2H3
InChIKeyZJSHQQSFJBNATO-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.25
Rot. Bonds5

About ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate

ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate (PubChem CID 167313180) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate
PubChem CID167313180
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Nameethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC23CC(C(F)(F)F)(C2)C3)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C19H20F3N3O2/c1-3-27-16(26)14-8-15(25(24-14)13-6-4-12(2)5-7-13)23-18-9-17(10-18,11-18)19(20,21)22/h4-8,23H,3,9-11H2,1-2H3
InChIKeyZJSHQQSFJBNATO-UHFFFAOYSA-N
XLogP4.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate (CID 167313180) is ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate is CCOC(=O)c1cc(NC23CC(C(F)(F)F)(C2)C3)n(-c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate?
The InChIKey is ZJSHQQSFJBNATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-3-27-16(26)14-8-15(25(24-14)13-6-4-12(2)5-7-13)23-18-9-17(10-18,11-18)19(20,21)22/h4-8,23H,3,9-11H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate?
ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate has a molecular weight of 379.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 167313180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).