ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate

C25H22FN5O4 — CID 108769131

IUPACethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1NC(=O)CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H22FN5O4/c1-2-35-25(34)19-15-27-31(21-12-7-16-5-3-4-6-20(16)29-21)24(19)30-23(33)14-13-22(32)28-18-10-8-17(26)9-11-18/h3-12,15H,2,13-14H2,1H3,(H,28,32)(H,30,33)
InChIKeyBKWGHJNYFWNNFK-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.09
Rot. Bonds8

About ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate

ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate (PubChem CID 108769131) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
PubChem CID108769131
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Nameethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1NC(=O)CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H22FN5O4/c1-2-35-25(34)19-15-27-31(21-12-7-16-5-3-4-6-20(16)29-21)24(19)30-23(33)14-13-22(32)28-18-10-8-17(26)9-11-18/h3-12,15H,2,13-14H2,1H3,(H,28,32)(H,30,33)
InChIKeyBKWGHJNYFWNNFK-UHFFFAOYSA-N
XLogP4.09
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769619
ethyl 5-[(5-oxo-5-phenylpentanoyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746971
ethyl 5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747543
ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746956
ethyl 5-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746974
ethyl 5-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747561
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
CID 108747026
ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769140
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769134
ethyl N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)carbamate
CID 108747257
ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 2213807

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate (CID 108769131) is ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1NC(=O)CCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The InChIKey is BKWGHJNYFWNNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-2-35-25(34)19-15-27-31(21-12-7-16-5-3-4-6-20(16)29-21)24(19)30-23(33)14-13-22(32)28-18-10-8-17(26)9-11-18/h3-12,15H,2,13-14H2,1H3,(H,28,32)(H,30,33).
What are the key properties of ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate has a molecular weight of 475.48 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 108769131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).