4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid

C9H10ClN3O4 — CID 19619924

IUPAC4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Cl)c([N+](=O)[O-])nn1C1CCCC1
InChIInChI=1S/C9H10ClN3O4/c10-6-7(9(14)15)12(5-3-1-2-4-5)11-8(6)13(16)17/h5H,1-4H2,(H,14,15)
InChIKeyJMCMQXMQXNMAED-UHFFFAOYSA-N
MW259.65 g/mol
LogP2.26
Rot. Bonds3

About 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid

4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid (PubChem CID 19619924) has the molecular formula C9H10ClN3O4 and a molecular weight of 259.65 g/mol. Its IUPAC name is 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid
PubChem CID19619924
Molecular FormulaC9H10ClN3O4
Molecular Weight259.65 g/mol
Exact Mass259.04
IUPAC Name4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Cl)c([N+](=O)[O-])nn1C1CCCC1
InChIInChI=1S/C9H10ClN3O4/c10-6-7(9(14)15)12(5-3-1-2-4-5)11-8(6)13(16)17/h5H,1-4H2,(H,14,15)
InChIKeyJMCMQXMQXNMAED-UHFFFAOYSA-N
XLogP2.26
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid (CID 19619924) is 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid is O=C(O)c1c(Cl)c([N+](=O)[O-])nn1C1CCCC1.
What is the InChIKey of 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid?
The InChIKey is JMCMQXMQXNMAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O4/c10-6-7(9(14)15)12(5-3-1-2-4-5)11-8(6)13(16)17/h5H,1-4H2,(H,14,15).
What are the key properties of 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid?
4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid has a molecular weight of 259.65 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 19619924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).