1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid

C11H14N4O5 — CID 120684305

IUPAC1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C11H14N4O5/c1-13-6-8(15(19)20)9(12-13)10(16)14-4-2-3-7(5-14)11(17)18/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyWYLBGOKKDOGPAC-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.27
Rot. Bonds3

About 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid

1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 120684305) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID120684305
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C11H14N4O5/c1-13-6-8(15(19)20)9(12-13)10(16)14-4-2-3-7(5-14)11(17)18/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyWYLBGOKKDOGPAC-UHFFFAOYSA-N
XLogP0.27
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.27
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

[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 6949347
(1-methyl-4-nitropyrazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 17026783
(3S)-1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylic acid
CID 107971610
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 114219391
(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 78925309
(3R)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 81118673
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119173879
(3S)-1-(2-methyl-1,3-oxazole-4-carbonyl)piperidine-3-carboxylic acid
CID 100802472

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid (CID 120684305) is 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid is Cn1cc([N+](=O)[O-])c(C(=O)N2CCCC(C(=O)O)C2)n1.
What is the InChIKey of 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is WYLBGOKKDOGPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-13-6-8(15(19)20)9(12-13)10(16)14-4-2-3-7(5-14)11(17)18/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid?
1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 120684305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).