dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate

C23H22N4O7 — CID 46612213

IUPACdimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C23H22N4O7/c1-13-20(27(31)32)14(2)26(25-13)12-15-5-7-16(8-6-15)21(28)24-19-10-17(22(29)33-3)9-18(11-19)23(30)34-4/h5-11H,12H2,1-4H3,(H,24,28)
InChIKeyHMHJVKTWJPIAOH-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.28
Rot. Bonds7

About dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 46612213) has the molecular formula C23H22N4O7 and a molecular weight of 466.45 g/mol. Its IUPAC name is dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
PubChem CID46612213
Molecular FormulaC23H22N4O7
Molecular Weight466.45 g/mol
Exact Mass466.15
IUPAC Namedimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C23H22N4O7/c1-13-20(27(31)32)14(2)26(25-13)12-15-5-7-16(8-6-15)21(28)24-19-10-17(22(29)33-3)9-18(11-19)23(30)34-4/h5-11H,12H2,1-4H3,(H,24,28)
InChIKeyHMHJVKTWJPIAOH-UHFFFAOYSA-N
XLogP3.28
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 28547841
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24619905
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate (CID 46612213) is dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is HMHJVKTWJPIAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7/c1-13-20(27(31)32)14(2)26(25-13)12-15-5-7-16(8-6-15)21(28)24-19-10-17(22(29)33-3)9-18(11-19)23(30)34-4/h5-11H,12H2,1-4H3,(H,24,28).
What are the key properties of dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 466.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46612213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).