N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C15H22N4O3 — CID 9363225

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O3/c1-11-15(19(21)22)12(2)18(17-11)10-14(20)16-9-8-13-6-4-3-5-7-13/h6H,3-5,7-10H2,1-2H3,(H,16,20)
InChIKeyJCQWIPGKVMUJJZ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.41
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 9363225) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID9363225
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O3/c1-11-15(19(21)22)12(2)18(17-11)10-14(20)16-9-8-13-6-4-3-5-7-13/h6H,3-5,7-10H2,1-2H3,(H,16,20)
InChIKeyJCQWIPGKVMUJJZ-UHFFFAOYSA-N
XLogP2.41
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-Cyclohex-1-enyl-ethyl)-2-(3,5-dimethyl-pyrazol-1-yl)-acetamide
CID 3153925
N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2569974
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylcyclohexyl)acetamide
CID 7277783
N-cyclopentyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 9291211
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-isopropylacetamide
CID 1258999
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 1720543
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5040743
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-phenylethyl)acetamide
CID 749624
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
N-(cyanomethyl)-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
CID 3131910
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749620
N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 749112

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 9363225) is N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is JCQWIPGKVMUJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11-15(19(21)22)12(2)18(17-11)10-14(20)16-9-8-13-6-4-3-5-7-13/h6H,3-5,7-10H2,1-2H3,(H,16,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 306.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 9363225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).