dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate

C25H22N4O5 — CID 19511697

IUPACdimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)cc(C(=O)OC)c1
InChIInChI=1S/C25H22N4O5/c1-14-20(13-29(2)28-14)22-12-19(18-7-5-6-8-21(18)27-22)23(30)26-17-10-15(24(31)33-3)9-16(11-17)25(32)34-4/h5-13H,1-4H3,(H,26,30)
InChIKeyYVZYLEFORHQCJQ-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.77
Rot. Bonds5

About dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19511697) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID19511697
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Namedimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)cc(C(=O)OC)c1
InChIInChI=1S/C25H22N4O5/c1-14-20(13-29(2)28-14)22-12-19(18-7-5-6-8-21(18)27-22)23(30)26-17-10-15(24(31)33-3)9-16(11-17)25(32)34-4/h5-13H,1-4H3,(H,26,30)
InChIKeyYVZYLEFORHQCJQ-UHFFFAOYSA-N
XLogP3.77
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511719
methyl 2-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19511808
N-(2,6-dichlorophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511727
dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1224618
2-(1,3-dimethylpyrazol-4-yl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 19511939
2-(1,3-dimethylpyrazol-4-yl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
CID 19511746
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511890
dimethyl 5-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1291458
ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
CID 19511921
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511958
2-(1,3-dimethylpyrazol-4-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinoline-4-carboxamide
CID 19511932
2-(1,3-dimethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511893

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate (CID 19511697) is dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is YVZYLEFORHQCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-14-20(13-29(2)28-14)22-12-19(18-7-5-6-8-21(18)27-22)23(30)26-17-10-15(24(31)33-3)9-16(11-17)25(32)34-4/h5-13H,1-4H3,(H,26,30).
What are the key properties of dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 458.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19511697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).