ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate

C27H25FN4O4 — CID 108747026

IUPACethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O4/c1-4-36-27(35)21-15-29-32(23-14-17(3)20-7-5-6-16(2)25(20)30-23)26(21)31-24(34)13-12-22(33)18-8-10-19(28)11-9-18/h5-11,14-15H,4,12-13H2,1-3H3,(H,31,34)
InChIKeyUHDOKDZCVALJDE-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.95
Rot. Bonds8

About ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate

ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate (PubChem CID 108747026) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
PubChem CID108747026
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Nameethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O4/c1-4-36-27(35)21-15-29-32(23-14-17(3)20-7-5-6-16(2)25(20)30-23)26(21)31-24(34)13-12-22(33)18-8-10-19(28)11-9-18/h5-11,14-15H,4,12-13H2,1-3H3,(H,31,34)
InChIKeyUHDOKDZCVALJDE-UHFFFAOYSA-N
XLogP4.95
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747543
ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747152
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(2-naphthalen-1-ylacetyl)amino]pyrazole-4-carboxylate
CID 108747051
ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769619
ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769166
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]pyrazole-4-carboxylate
CID 108798001
ethyl 5-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747561
ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747167
ethyl 5-[(4-fluorophenyl)sulfonylamino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108783937
ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769033
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747056
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108747495

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate (CID 108747026) is ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate?
The InChIKey is UHDOKDZCVALJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-36-27(35)21-15-29-32(23-14-17(3)20-7-5-6-16(2)25(20)30-23)26(21)31-24(34)13-12-22(33)18-8-10-19(28)11-9-18/h5-11,14-15H,4,12-13H2,1-3H3,(H,31,34).
What are the key properties of ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate?
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate has a molecular weight of 488.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 108747026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).