1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid

C6H7N3O5 — CID 107345471

IUPAC1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O5/c10-2-1-8-3-4(9(13)14)5(7-8)6(11)12/h3,10H,1-2H2,(H,11,12)
InChIKeyMJWASYWHFMNNCQ-UHFFFAOYSA-N
MW201.14 g/mol
LogP-0.52
Rot. Bonds4

About 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid

1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345471) has the molecular formula C6H7N3O5 and a molecular weight of 201.14 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107345471
Molecular FormulaC6H7N3O5
Molecular Weight201.14 g/mol
Exact Mass201.04
IUPAC Name1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O5/c10-2-1-8-3-4(9(13)14)5(7-8)6(11)12/h3,10H,1-2H2,(H,11,12)
InChIKeyMJWASYWHFMNNCQ-UHFFFAOYSA-N
XLogP-0.52
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 5-0.52
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-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
CID 107345651
4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107345809
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345737
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid (CID 107345471) is 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(CCO)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is MJWASYWHFMNNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O5/c10-2-1-8-3-4(9(13)14)5(7-8)6(11)12/h3,10H,1-2H2,(H,11,12).
What are the key properties of 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid?
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 201.14 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).