2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C13H12N3O4- — CID 7015130

IUPAC2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccccc2C(=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)/p-1
InChIKeyJXVWZWVFPOLJOL-UHFFFAOYSA-M
MW274.26 g/mol
LogP0.82
Rot. Bonds4

About 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 7015130) has the molecular formula C13H12N3O4- and a molecular weight of 274.26 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID7015130
Molecular FormulaC13H12N3O4-
Molecular Weight274.26 g/mol
Exact Mass274.08
IUPAC Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccccc2C(=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)/p-1
InChIKeyJXVWZWVFPOLJOL-UHFFFAOYSA-M
XLogP0.82
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide
CID 4865735
N-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865726
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865713
5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole
CID 66014694
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carbohydrazide
CID 63577579
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methylquinazoline
CID 31808029
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 7015130) is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2ccccc2C(=O)[O-])c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is JXVWZWVFPOLJOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 274.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 7015130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).