methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate

C23H14F3N5O3 — CID 134610061

IUPACmethyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C23H14F3N5O3/c1-34-22(33)15-8-7-14(10-13(15)11-27)30-21(32)17-12-29-31(20(17)23(24,25)26)19-6-2-5-18-16(19)4-3-9-28-18/h2-10,12H,1H3,(H,30,32)
InChIKeyKGUWCIUOYNXZIO-UHFFFAOYSA-N
MW465.39 g/mol
LogP4.35
Rot. Bonds4

About methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate

methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate (PubChem CID 134610061) has the molecular formula C23H14F3N5O3 and a molecular weight of 465.39 g/mol. Its IUPAC name is methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
PubChem CID134610061
Molecular FormulaC23H14F3N5O3
Molecular Weight465.39 g/mol
Exact Mass465.10
IUPAC Namemethyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C23H14F3N5O3/c1-34-22(33)15-8-7-14(10-13(15)11-27)30-21(32)17-12-29-31(20(17)23(24,25)26)19-6-2-5-18-16(19)4-3-9-28-18/h2-10,12H,1H3,(H,30,32)
InChIKeyKGUWCIUOYNXZIO-UHFFFAOYSA-N
XLogP4.35
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate (CID 134610061) is methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is KGUWCIUOYNXZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O3/c1-34-22(33)15-8-7-14(10-13(15)11-27)30-21(32)17-12-29-31(20(17)23(24,25)26)19-6-2-5-18-16(19)4-3-9-28-18/h2-10,12H,1H3,(H,30,32).
What are the key properties of methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 465.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 134610061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).