ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

C26H24FN5O4 — CID 108769619

IUPACethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN5O4/c1-3-36-26(35)20-15-28-32(22-14-16(2)19-6-4-5-7-21(19)30-22)25(20)31-24(34)13-12-23(33)29-18-10-8-17(27)9-11-18/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,33)(H,31,34)
InChIKeyDZCAAROCQLECIH-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.40
Rot. Bonds8

About ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108769619) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108769619
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Nameethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN5O4/c1-3-36-26(35)20-15-28-32(22-14-16(2)19-6-4-5-7-21(19)30-22)25(20)31-24(34)13-12-23(33)29-18-10-8-17(27)9-11-18/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,33)(H,31,34)
InChIKeyDZCAAROCQLECIH-UHFFFAOYSA-N
XLogP4.40
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769131
ethyl 5-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747561
ethyl 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
ethyl 5-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108801722
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
CID 108747026
ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747531
ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate
CID 108769638
ethyl 5-[[2-(2,4-dimethylphenoxy)acetyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769614
ethyl 5-amino-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 732237
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779349
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769602

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (CID 108769619) is ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)CCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is DZCAAROCQLECIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-3-36-26(35)20-15-28-32(22-14-16(2)19-6-4-5-7-21(19)30-22)25(20)31-24(34)13-12-23(33)29-18-10-8-17(27)9-11-18/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,33)(H,31,34).
What are the key properties of ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 4.40, 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-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108769619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).