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

C13H12N4O5 — CID 1257711

IUPACmethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O5/c1-22-13(19)9-4-2-3-5-10(9)14-12(18)8-16-7-6-11(15-16)17(20)21/h2-7H,8H2,1H3,(H,14,18)
InChIKeyQLKGESWLEQCVSR-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.22
Rot. Bonds5

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

methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate (PubChem CID 1257711) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate
PubChem CID1257711
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Namemethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O5/c1-22-13(19)9-4-2-3-5-10(9)14-12(18)8-16-7-6-11(15-16)17(20)21/h2-7H,8H2,1H3,(H,14,18)
InChIKeyQLKGESWLEQCVSR-UHFFFAOYSA-N
XLogP1.22
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.22
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-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
2-{[(1-Methyl-4-nitro-1h-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 558222
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
2-[2-(4-Oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetylamino]-benzoic acid methyl ester
CID 650943
methyl 2-{[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)acetyl]amino}benzoate
CID 5308797
methyl 2-{[(1-benzyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 12005080
Methyl 2-[4-(5-methyl-3-nitro-1H-pyrazol-1-YL)butanamido]benzoate
CID 5054321
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 1-methyl-6-(2-nitrophenyl)-
CID 3071659
methyl 2-[({[3-(aminocarbonyl)-1-ethyl-1H-pyrazol-4-yl]amino}carbonyl)amino]benzoate
CID 971834
ethyl 2-(2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamido)benzoate
CID 3243625
methyl 2-{[(4-bromo-1H-pyrazol-1-yl)acetyl]amino}benzoate
CID 3244837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate (CID 1257711) is methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The InChIKey is QLKGESWLEQCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-22-13(19)9-4-2-3-5-10(9)14-12(18)8-16-7-6-11(15-16)17(20)21/h2-7H,8H2,1H3,(H,14,18).
What are the key properties of methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate has a molecular weight of 304.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1257711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).