methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate

C14H14N4O5 — CID 749617

IUPACmethyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H14N4O5/c1-9-7-12(18(21)22)16-17(9)8-13(19)15-11-6-4-3-5-10(11)14(20)23-2/h3-7H,8H2,1-2H3,(H,15,19)
InChIKeySWQYWZZYKPDZBA-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.53
Rot. Bonds5

About methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate (PubChem CID 749617) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate
PubChem CID749617
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H14N4O5/c1-9-7-12(18(21)22)16-17(9)8-13(19)15-11-6-4-3-5-10(11)14(20)23-2/h3-7H,8H2,1-2H3,(H,15,19)
InChIKeySWQYWZZYKPDZBA-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate (CID 749617) is methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The InChIKey is SWQYWZZYKPDZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-9-7-12(18(21)22)16-17(9)8-13(19)15-11-6-4-3-5-10(11)14(20)23-2/h3-7H,8H2,1-2H3,(H,15,19).
What are the key properties of methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate has a molecular weight of 318.29 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 749617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).