ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C23H20F4N4O2 — CID 70922656

IUPACethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cccc3nn(Cc4cc(F)cc(C(F)(F)F)c4)cc23)c1C
InChIInChI=1S/C23H20F4N4O2/c1-4-33-22(32)21-13(2)28-31(14(21)3)20-7-5-6-19-18(20)12-30(29-19)11-15-8-16(23(25,26)27)10-17(24)9-15/h5-10,12H,4,11H2,1-3H3
InChIKeyRDOYXBHVFKUVAB-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.22
Rot. Bonds5

About ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 70922656) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID70922656
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Nameethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cccc3nn(Cc4cc(F)cc(C(F)(F)F)c4)cc23)c1C
InChIInChI=1S/C23H20F4N4O2/c1-4-33-22(32)21-13(2)28-31(14(21)3)20-7-5-6-19-18(20)12-30(29-19)11-15-8-16(23(25,26)27)10-17(24)9-15/h5-10,12H,4,11H2,1-3H3
InChIKeyRDOYXBHVFKUVAB-UHFFFAOYSA-N
XLogP5.22
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 70922656) is ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cccc3nn(Cc4cc(F)cc(C(F)(F)F)c4)cc23)c1C.
What is the InChIKey of ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is RDOYXBHVFKUVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c1-4-33-22(32)21-13(2)28-31(14(21)3)20-7-5-6-19-18(20)12-30(29-19)11-15-8-16(23(25,26)27)10-17(24)9-15/h5-10,12H,4,11H2,1-3H3.
What are the key properties of ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 460.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 70922656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).