4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid

C11H10N4O5 — CID 107345651

IUPAC4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CCn2ccccc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O5/c16-9-3-1-2-4-13(9)5-6-14-7-8(15(19)20)10(12-14)11(17)18/h1-4,7H,5-6H2,(H,17,18)
InChIKeyPKICCUHTNFICPW-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.35
Rot. Bonds5

About 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid

4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid (PubChem CID 107345651) has the molecular formula C11H10N4O5 and a molecular weight of 278.22 g/mol. Its IUPAC name is 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
PubChem CID107345651
Molecular FormulaC11H10N4O5
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CCn2ccccc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O5/c16-9-3-1-2-4-13(9)5-6-14-7-8(15(19)20)10(12-14)11(17)18/h1-4,7H,5-6H2,(H,17,18)
InChIKeyPKICCUHTNFICPW-UHFFFAOYSA-N
XLogP0.35
TPSA120.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.35
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

1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
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
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
1-[2-(3-amino-4-chloropyrazol-1-yl)ethyl]pyridin-2-one
CID 82896865

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid (CID 107345651) is 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(CCn2ccccc2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid?
The InChIKey is PKICCUHTNFICPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5/c16-9-3-1-2-4-13(9)5-6-14-7-8(15(19)20)10(12-14)11(17)18/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid?
4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid has a molecular weight of 278.22 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107345651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).