methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate

C14H14N4O5 — CID 589555

IUPACmethyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C14H14N4O5/c1-17-11(12(8-15-17)18(21)22)7-13(19)16-10-6-4-3-5-9(10)14(20)23-2/h3-6,8H,7H2,1-2H3,(H,16,19)
InChIKeyDDAYJMSVSYHCJA-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.30
Rot. Bonds5

About methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate

methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate (PubChem CID 589555) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate
PubChem CID589555
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C14H14N4O5/c1-17-11(12(8-15-17)18(21)22)7-13(19)16-10-6-4-3-5-9(10)14(20)23-2/h3-6,8H,7H2,1-2H3,(H,16,19)
InChIKeyDDAYJMSVSYHCJA-UHFFFAOYSA-N
XLogP1.30
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
CID 22303709
methyl 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]benzoate
CID 82546289
methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate
CID 101355061
methyl 2-[[2-(4-methylpyrazol-1-yl)acetyl]amino]benzoate
CID 60527491
methyl 3-(2-nitroanilino)pyridine-4-carboxylate
CID 170913350
3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate (CID 589555) is methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cc1c([N+](=O)[O-])cnn1C.
What is the InChIKey of methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate?
The InChIKey is DDAYJMSVSYHCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-17-11(12(8-15-17)18(21)22)7-13(19)16-10-6-4-3-5-9(10)14(20)23-2/h3-6,8H,7H2,1-2H3,(H,16,19).
What are the key properties of methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate?
methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate has a molecular weight of 318.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 589555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).