ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C24H20F3N5O4 — CID 55624747

IUPACethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)CCn3ncc(=O)c4ccccc43)cc2)c1C(F)(F)F
InChIInChI=1S/C24H20F3N5O4/c1-2-36-23(35)18-13-29-32(22(18)24(25,26)27)16-9-7-15(8-10-16)30-21(34)11-12-31-19-6-4-3-5-17(19)20(33)14-28-31/h3-10,13-14H,2,11-12H2,1H3,(H,30,34)
InChIKeyUIDDFBMTXBFXPL-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.81
Rot. Bonds7

About ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55624747) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55624747
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC Nameethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)CCn3ncc(=O)c4ccccc43)cc2)c1C(F)(F)F
InChIInChI=1S/C24H20F3N5O4/c1-2-36-23(35)18-13-29-32(22(18)24(25,26)27)16-9-7-15(8-10-16)30-21(34)11-12-31-19-6-4-3-5-17(19)20(33)14-28-31/h3-10,13-14H,2,11-12H2,1H3,(H,30,34)
InChIKeyUIDDFBMTXBFXPL-UHFFFAOYSA-N
XLogP3.81
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[4-[3-(4-oxoquinazolin-3-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074506
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
3-(4-oxocinnolin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 18097743
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624722
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
N-(4-acetylphenyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 18097698
ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074499
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119732809

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55624747) is ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)CCn3ncc(=O)c4ccccc43)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is UIDDFBMTXBFXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-2-36-23(35)18-13-29-32(22(18)24(25,26)27)16-9-7-15(8-10-16)30-21(34)11-12-31-19-6-4-3-5-17(19)20(33)14-28-31/h3-10,13-14H,2,11-12H2,1H3,(H,30,34).
What are the key properties of ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 499.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55624747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).