ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

C25H22F2N4O3 — CID 108747167

IUPACethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H22F2N4O3/c1-5-34-25(33)19-12-28-31(23(19)30-24(32)18-11-16(26)6-7-20(18)27)21-10-14(3)17-9-13(2)8-15(4)22(17)29-21/h6-12H,5H2,1-4H3,(H,30,32)
InChIKeyUEHNPLQXRNLSFE-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.05
Rot. Bonds5

About ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108747167) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108747167
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Nameethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H22F2N4O3/c1-5-34-25(33)19-12-28-31(23(19)30-24(32)18-11-16(26)6-7-20(18)27)21-10-14(3)17-9-13(2)8-15(4)22(17)29-21/h6-12H,5H2,1-4H3,(H,30,32)
InChIKeyUEHNPLQXRNLSFE-UHFFFAOYSA-N
XLogP5.05
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747141
ethyl 5-[(2-methoxyacetyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747156
ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747152
ethyl 5-[(2-acetamidopyridine-4-carbonyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747160
ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779078
ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779092
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
CID 108747026
ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779076
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 5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747543

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108747167) is ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1NC(=O)c1cc(F)ccc1F.
What is the InChIKey of ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is UEHNPLQXRNLSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-5-34-25(33)19-12-28-31(23(19)30-24(32)18-11-16(26)6-7-20(18)27)21-10-14(3)17-9-13(2)8-15(4)22(17)29-21/h6-12H,5H2,1-4H3,(H,30,32).
What are the key properties of ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108747167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).