ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H11F3N4O3 — CID 176517808

IUPACethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C#N)c3[nH]c(=C=O)c4cccc2c34)c1C(F)(F)F
InChIInChI=1S/C20H11F3N4O3/c1-2-30-19(29)13-8-25-27(18(13)20(21,22)23)15-6-10(7-24)17-16-11(14(9-28)26-17)4-3-5-12(15)16/h3-6,8,26H,2H2,1H3
InChIKeyYFBMEEKDMMLBDU-UHFFFAOYSA-N
MW412.33 g/mol
LogP2.80
Rot. Bonds3

About ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 176517808) has the molecular formula C20H11F3N4O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID176517808
Molecular FormulaC20H11F3N4O3
Molecular Weight412.33 g/mol
Exact Mass412.08
IUPAC Nameethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C#N)c3[nH]c(=C=O)c4cccc2c34)c1C(F)(F)F
InChIInChI=1S/C20H11F3N4O3/c1-2-30-19(29)13-8-25-27(18(13)20(21,22)23)15-6-10(7-24)17-16-11(14(9-28)26-17)4-3-5-12(15)16/h3-6,8,26H,2H2,1H3
InChIKeyYFBMEEKDMMLBDU-UHFFFAOYSA-N
XLogP2.80
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[8-methyl-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 176517846
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 1-[1-(2,5-dimethylpyrrol-1-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610435
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 170012242
ethyl 1-thieno[2,3-c]pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610416
ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610524
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 176517808) is ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C#N)c3[nH]c(=C=O)c4cccc2c34)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is YFBMEEKDMMLBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O3/c1-2-30-19(29)13-8-25-27(18(13)20(21,22)23)15-6-10(7-24)17-16-11(14(9-28)26-17)4-3-5-12(15)16/h3-6,8,26H,2H2,1H3.
What are the key properties of ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 176517808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).