4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid

C11H14N4O5 — CID 107345809

IUPAC4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5/c16-9(13-4-2-1-3-5-13)7-14-6-8(15(19)20)10(12-14)11(17)18/h6H,1-5,7H2,(H,17,18)
InChIKeyQJWRCEGNWZWECK-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.50
Rot. Bonds4

About 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid

4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid (PubChem CID 107345809) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
PubChem CID107345809
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5/c16-9(13-4-2-1-3-5-13)7-14-6-8(15(19)20)10(12-14)11(17)18/h6H,1-5,7H2,(H,17,18)
InChIKeyQJWRCEGNWZWECK-UHFFFAOYSA-N
XLogP0.50
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
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

4-amino-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107344226
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345737
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345751
5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid
CID 21247232
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
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid (CID 107345809) is 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(CC(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid?
The InChIKey is QJWRCEGNWZWECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c16-9(13-4-2-1-3-5-13)7-14-6-8(15(19)20)10(12-14)11(17)18/h6H,1-5,7H2,(H,17,18).
What are the key properties of 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid?
4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107345809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).