methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate

C19H16N4O5 — CID 12005080

IUPACmethyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C19H16N4O5/c1-28-19(25)14-9-5-6-10-15(14)20-18(24)16-11-17(23(26)27)21-22(16)12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,20,24)
InChIKeyFSYNNNKSXPSBQQ-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.88
Rot. Bonds6

About methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate

methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate (PubChem CID 12005080) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate
PubChem CID12005080
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Namemethyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C19H16N4O5/c1-28-19(25)14-9-5-6-10-15(14)20-18(24)16-11-17(23(26)27)21-22(16)12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,20,24)
InChIKeyFSYNNNKSXPSBQQ-UHFFFAOYSA-N
XLogP2.88
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.88
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-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
Methyl 2-[4-(5-methyl-3-nitro-1H-pyrazol-1-YL)butanamido]benzoate
CID 5054321
Methyl 2-({[5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)benzoate
CID 2978857
methyl 2-{[3-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)propanoyl]amino}benzoate
CID 16022842
methyl 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)benzoate
CID 1129687
Methyl 2-[4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)butanamido]benzoate
CID 16000885
methyl 2-{[4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanoyl]amino}benzoate
CID 16022572
Methyl 2-[2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]benzoate
CID 16022661
Methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 20919683
1-benzyl-3-nitro-N-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 1012307
Methyl 2-[[2-[1-(4-ethylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate (CID 12005080) is methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1.
What is the InChIKey of methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate?
The InChIKey is FSYNNNKSXPSBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-28-19(25)14-9-5-6-10-15(14)20-18(24)16-11-17(23(26)27)21-22(16)12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,20,24).
What are the key properties of methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate?
methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate has a molecular weight of 380.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 12005080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).