ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C23H17F3N4O3 — CID 52585255

IUPACethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc4ncccc34)cc2)c1C(F)(F)F
InChIInChI=1S/C23H17F3N4O3/c1-2-33-22(32)17-13-28-30(20(17)23(24,25)26)15-10-8-14(9-11-15)21(31)29-19-7-3-6-18-16(19)5-4-12-27-18/h3-13H,2H2,1H3,(H,29,31)
InChIKeyHVSHZUAJZSIVGC-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.87
Rot. Bonds5

About ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 52585255) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID52585255
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Nameethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc4ncccc34)cc2)c1C(F)(F)F
InChIInChI=1S/C23H17F3N4O3/c1-2-33-22(32)17-13-28-30(20(17)23(24,25)26)15-10-8-14(9-11-15)21(31)29-19-7-3-6-18-16(19)5-4-12-27-18/h3-13H,2H2,1H3,(H,29,31)
InChIKeyHVSHZUAJZSIVGC-UHFFFAOYSA-N
XLogP4.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-Fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methyl-1H-pyrazol-3-yl)ethyl]amino]-3-quinolinecarboxamide
CID 130470684
4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 130470501
7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide
CID 130470509
6-[2-Fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methyl-1H-pyrazol-3-yl)ethyl]amino]-3-quinolinecarboxamide
CID 130470516
7-fluoro-4-[[(1S)-1-(4-fluoro-1-methylpyrazol-3-yl)ethyl]amino]-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 130470749
Methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 168280421
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
N-[2-methyl-5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 164626758
Ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
CID 71565740
Ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 71565803
Methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
CID 71565805
US9828369, Example 8
CID 118928823

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 52585255) is ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc4ncccc34)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is HVSHZUAJZSIVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c1-2-33-22(32)17-13-28-30(20(17)23(24,25)26)15-10-8-14(9-11-15)21(31)29-19-7-3-6-18-16(19)5-4-12-27-18/h3-13H,2H2,1H3,(H,29,31).
What are the key properties of ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 454.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 52585255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).