4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

C10H10N4O6 — CID 19623178

IUPAC4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
SMILESCOc1nn(Cc2c(C(=O)O)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O6/c1-5-6(8(10(15)16)12-20-5)3-13-4-7(14(17)18)9(11-13)19-2/h4H,3H2,1-2H3,(H,15,16)
InChIKeyYPRNDPFZYWQHCD-UHFFFAOYSA-N
MW282.21 g/mol
LogP0.84
Rot. Bonds5

About 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid (PubChem CID 19623178) has the molecular formula C10H10N4O6 and a molecular weight of 282.21 g/mol. Its IUPAC name is 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
PubChem CID19623178
Molecular FormulaC10H10N4O6
Molecular Weight282.21 g/mol
Exact Mass282.06
IUPAC Name4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
SMILESCOc1nn(Cc2c(C(=O)O)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O6/c1-5-6(8(10(15)16)12-20-5)3-13-4-7(14(17)18)9(11-13)19-2/h4H,3H2,1-2H3,(H,15,16)
InChIKeyYPRNDPFZYWQHCD-UHFFFAOYSA-N
XLogP0.84
TPSA133.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558273
1-ethyl-3-methoxy-4-nitropyrazole
CID 163333241
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345741
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
2-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylacetamide
CID 19516269
1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345519
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19516344
3-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19558098
3-(3-methoxy-4-nitropyrazol-1-yl)propanehydrazide
CID 7018447
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 19516200
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylacetamide
CID 19516177

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid (CID 19623178) is 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid is COc1nn(Cc2c(C(=O)O)noc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is YPRNDPFZYWQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O6/c1-5-6(8(10(15)16)12-20-5)3-13-4-7(14(17)18)9(11-13)19-2/h4H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 282.21 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 19623178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).