methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate

C25H22N4O5 — CID 991514

IUPACmethyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1
InChIInChI=1S/C25H22N4O5/c1-15-6-11-19(13-16(15)2)29-22(28-24(31)21-5-4-12-34-21)20(14-26-29)23(30)27-18-9-7-17(8-10-18)25(32)33-3/h4-14H,1-3H3,(H,27,30)(H,28,31)
InChIKeyVKIZZJADTBTESI-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.37
Rot. Bonds6

About methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate

methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate (PubChem CID 991514) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate
PubChem CID991514
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Namemethyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1
InChIInChI=1S/C25H22N4O5/c1-15-6-11-19(13-16(15)2)29-22(28-24(31)21-5-4-12-34-21)20(14-26-29)23(30)27-18-9-7-17(8-10-18)25(32)33-3/h4-14H,1-3H3,(H,27,30)(H,28,31)
InChIKeyVKIZZJADTBTESI-UHFFFAOYSA-N
XLogP4.37
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate (CID 991514) is methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1.
What is the InChIKey of methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is VKIZZJADTBTESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-15-6-11-19(13-16(15)2)29-22(28-24(31)21-5-4-12-34-21)20(14-26-29)23(30)27-18-9-7-17(8-10-18)25(32)33-3/h4-14H,1-3H3,(H,27,30)(H,28,31).
What are the key properties of methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate?
methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 458.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 991514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).