N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide

C13H20N4O3 — CID 19283281

IUPACN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)C1CCCCC1
InChIInChI=1S/C13H20N4O3/c1-10-9-12(17(19)20)15-16(10)8-7-14-13(18)11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,14,18)
InChIKeyHECYPBQGSPOGII-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.80
Rot. Bonds5

About N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide

N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide (PubChem CID 19283281) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide
PubChem CID19283281
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)C1CCCCC1
InChIInChI=1S/C13H20N4O3/c1-10-9-12(17(19)20)15-16(10)8-7-14-13(18)11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,14,18)
InChIKeyHECYPBQGSPOGII-UHFFFAOYSA-N
XLogP1.80
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.80
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 N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide (CID 19283281) is N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)C1CCCCC1.
What is the InChIKey of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide?
The InChIKey is HECYPBQGSPOGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-9-12(17(19)20)15-16(10)8-7-14-13(18)11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,14,18).
What are the key properties of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide?
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide has a molecular weight of 280.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 19283281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).