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

C17H18N4O7 — CID 19567985

IUPACdimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc(C(=O)OC)c1
InChIInChI=1S/C17H18N4O7/c1-10-14(21(25)26)9-18-20(10)5-4-15(22)19-13-7-11(16(23)27-2)6-12(8-13)17(24)28-3/h6-9H,4-5H2,1-3H3,(H,19,22)
InChIKeyRKQPNOJDOXPCBR-UHFFFAOYSA-N
MW390.35 g/mol
LogP1.70
Rot. Bonds7

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

dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 19567985) has the molecular formula C17H18N4O7 and a molecular weight of 390.35 g/mol. Its IUPAC name is dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
PubChem CID19567985
Molecular FormulaC17H18N4O7
Molecular Weight390.35 g/mol
Exact Mass390.12
IUPAC Namedimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc(C(=O)OC)c1
InChIInChI=1S/C17H18N4O7/c1-10-14(21(25)26)9-18-20(10)5-4-15(22)19-13-7-11(16(23)27-2)6-12(8-13)17(24)28-3/h6-9H,4-5H2,1-3H3,(H,19,22)
InChIKeyRKQPNOJDOXPCBR-UHFFFAOYSA-N
XLogP1.70
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 51.70
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

N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19568020
3-(5-methyl-4-nitropyrazol-1-yl)-N-(4-phenylphenyl)propanamide
CID 19568070
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568182
3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568021
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568102
1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
CID 19406107
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19568038
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
CID 19568065

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate (CID 19567985) is dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate?
The InChIKey is RKQPNOJDOXPCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7/c1-10-14(21(25)26)9-18-20(10)5-4-15(22)19-13-7-11(16(23)27-2)6-12(8-13)17(24)28-3/h6-9H,4-5H2,1-3H3,(H,19,22).
What are the key properties of dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 390.35 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19567985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).