ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C26H20F3N3O4 — CID 168966600

IUPACethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3Cc2ccc(OC)cc2)c1C(F)(F)F
InChIInChI=1S/C26H20F3N3O4/c1-3-36-25(34)19-13-30-32(23(19)26(27,28)29)20-11-12-21-22-17(20)5-4-6-18(22)24(33)31(21)14-15-7-9-16(35-2)10-8-15/h4-13H,3,14H2,1-2H3
InChIKeyQWIGVTRZCWSAJW-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.39
Rot. Bonds6

About ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 168966600) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID168966600
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Nameethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3Cc2ccc(OC)cc2)c1C(F)(F)F
InChIInChI=1S/C26H20F3N3O4/c1-3-36-25(34)19-13-30-32(23(19)26(27,28)29)20-11-12-21-22-17(20)5-4-6-18(22)24(33)31(21)14-15-7-9-16(35-2)10-8-15/h4-13H,3,14H2,1-2H3
InChIKeyQWIGVTRZCWSAJW-UHFFFAOYSA-N
XLogP5.39
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 168966600) is ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3Cc2ccc(OC)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is QWIGVTRZCWSAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-3-36-25(34)19-13-30-32(23(19)26(27,28)29)20-11-12-21-22-17(20)5-4-6-18(22)24(33)31(21)14-15-7-9-16(35-2)10-8-15/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 495.46 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 168966600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).