2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid

C9H10ClFN4O4 — CID 118280713

IUPAC2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)CCC1n1ncc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H10ClFN4O4/c10-8-6(15(18)19)3-12-14(8)7-2-1-5(11)4-13(7)9(16)17/h3,5,7H,1-2,4H2,(H,16,17)
InChIKeyQYZUMUULAZAIMG-UHFFFAOYSA-N
MW292.65 g/mol
LogP2.06
Rot. Bonds2

About 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid

2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid (PubChem CID 118280713) has the molecular formula C9H10ClFN4O4 and a molecular weight of 292.65 g/mol. Its IUPAC name is 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid
PubChem CID118280713
Molecular FormulaC9H10ClFN4O4
Molecular Weight292.65 g/mol
Exact Mass292.04
IUPAC Name2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)CCC1n1ncc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H10ClFN4O4/c10-8-6(15(18)19)3-12-14(8)7-2-1-5(11)4-13(7)9(16)17/h3,5,7H,1-2,4H2,(H,16,17)
InChIKeyQYZUMUULAZAIMG-UHFFFAOYSA-N
XLogP2.06
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
3-(5-chloro-4-nitropyrazol-1-yl)piperidine
CID 146481316
[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175301646
3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine
CID 118288910
2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
CID 71099589
[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457
5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 71743409
(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine
CID 162748203
5-methyl-4-nitropyrazole-1-carboxylic acid
CID 90039126
1-cyclopent-3-en-1-yl-5-cyclopropyl-4-nitropyrazole
CID 118280768
5-chloro-4-nitro-1-phenylpyrazole
CID 105481380
[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid
CID 170347516

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid (CID 118280713) is 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid is O=C(O)N1CC(F)CCC1n1ncc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid?
The InChIKey is QYZUMUULAZAIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN4O4/c10-8-6(15(18)19)3-12-14(8)7-2-1-5(11)4-13(7)9(16)17/h3,5,7H,1-2,4H2,(H,16,17).
What are the key properties of 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid?
2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid has a molecular weight of 292.65 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 118280713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).