3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine

C13H21ClN4O3 — CID 157121713

IUPAC3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine
SMILESCCOCCN(C)C1CCC(n2ncc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C13H21ClN4O3/c1-3-21-7-6-16(2)10-4-5-11(8-10)17-13(14)12(9-15-17)18(19)20/h9-11H,3-8H2,1-2H3
InChIKeyAIAXKVXVWXZBFW-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.51
Rot. Bonds7

About 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine

3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine (PubChem CID 157121713) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine
PubChem CID157121713
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Name3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine
SMILESCCOCCN(C)C1CCC(n2ncc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C13H21ClN4O3/c1-3-21-7-6-16(2)10-4-5-11(8-10)17-13(14)12(9-15-17)18(19)20/h9-11H,3-8H2,1-2H3
InChIKeyAIAXKVXVWXZBFW-UHFFFAOYSA-N
XLogP2.51
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine?
The IUPAC name of 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine (CID 157121713) is 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine.
What is the SMILES notation for 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine?
The canonical SMILES for 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine is CCOCCN(C)C1CCC(n2ncc([N+](=O)[O-])c2Cl)C1.
What is the InChIKey of 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine?
The InChIKey is AIAXKVXVWXZBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O3/c1-3-21-7-6-16(2)10-4-5-11(8-10)17-13(14)12(9-15-17)18(19)20/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine?
3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine has a molecular weight of 316.79 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine is sourced from PubChem (CID 157121713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).