4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one

C13H20N4O3 — CID 79120535

IUPAC4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one
SMILESCCc1nn(C)c(N(C)C2CCC(=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-4-11-12(17(19)20)13(16(3)14-11)15(2)9-5-7-10(18)8-6-9/h9H,4-8H2,1-3H3
InChIKeyDSIPQFRFDPXZJU-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.84
Rot. Bonds4

About 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one

4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one (PubChem CID 79120535) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one
PubChem CID79120535
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one
SMILESCCc1nn(C)c(N(C)C2CCC(=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-4-11-12(17(19)20)13(16(3)14-11)15(2)9-5-7-10(18)8-6-9/h9H,4-8H2,1-3H3
InChIKeyDSIPQFRFDPXZJU-UHFFFAOYSA-N
XLogP1.84
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-cyclohexyl-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
CID 133423374
4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
CID 79118877
3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
CID 130557668
1-cyclopropyl-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N-methylethane-1,2-diamine
CID 116653456
N-(azetidin-3-yl)-N,3-diethyl-1-methyl-4-nitropyrazol-5-amine
CID 66182633
3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 102868690
2-[carboxymethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 66015955
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
CID 66013849
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid
CID 66015351
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66015352

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one?
The IUPAC name of 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one (CID 79120535) is 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one?
The canonical SMILES for 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one is CCc1nn(C)c(N(C)C2CCC(=O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one?
The InChIKey is DSIPQFRFDPXZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-11-12(17(19)20)13(16(3)14-11)15(2)9-5-7-10(18)8-6-9/h9H,4-8H2,1-3H3.
What are the key properties of 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one?
4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one has a molecular weight of 280.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one is sourced from PubChem (CID 79120535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).