1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid

C6H5N3O6 — CID 7174571

IUPAC1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid
SMILESO=C(O)Cn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C6H5N3O6/c10-5(11)2-8-3(6(12)13)1-4(7-8)9(14)15/h1H,2H2,(H,10,11)(H,12,13)
InChIKeyQGLGRVCKAUOUKV-UHFFFAOYSA-N
MW215.12 g/mol
LogP-0.43
Rot. Bonds4

About 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid

1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid (PubChem CID 7174571) has the molecular formula C6H5N3O6 and a molecular weight of 215.12 g/mol. Its IUPAC name is 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid
PubChem CID7174571
Molecular FormulaC6H5N3O6
Molecular Weight215.12 g/mol
Exact Mass215.02
IUPAC Name1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid
SMILESO=C(O)Cn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C6H5N3O6/c10-5(11)2-8-3(6(12)13)1-4(7-8)9(14)15/h1H,2H2,(H,10,11)(H,12,13)
InChIKeyQGLGRVCKAUOUKV-UHFFFAOYSA-N
XLogP-0.43
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
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

1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 5200387
3-amino-1-methyl-1H-pyrazole-5-carboxylic acid
CID 5325687
5-amino-1-methyl-1H-pyrazole-3-carboxylic acid
CID 5325688
4-chloro-1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 12845034
1-methyl-5-nitro-1H-pyrazole-3-carboxylic acid
CID 25248697
methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate
CID 18916504
1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 50896591
ethyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374545
[1-(2,2-Difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium
CID 145427977
Methyl 1-(2,2-difluoroethyl)-5-nitropyrazole-3-carboxylate
CID 145428066
methyl 1-(2,2-difluoroethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 146569735
Ethyl 1-(2-fluoroethyl)-3-nitropyrazole-5-carboxylate
CID 177950341

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid (CID 7174571) is 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid is O=C(O)Cn1nc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid?
The InChIKey is QGLGRVCKAUOUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O6/c10-5(11)2-8-3(6(12)13)1-4(7-8)9(14)15/h1H,2H2,(H,10,11)(H,12,13).
What are the key properties of 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid?
1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid has a molecular weight of 215.12 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 7174571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).