4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine

C13H23N5O2 — CID 79111620

IUPAC4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(c1c([N+](=O)[O-])c(C)nn1C)C1CCC(N)CC1
InChIInChI=1S/C13H23N5O2/c1-4-17(11-7-5-10(14)6-8-11)13-12(18(19)20)9(2)15-16(13)3/h10-11H,4-8,14H2,1-3H3
InChIKeyYHGCLCHLWVGRHW-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.73
Rot. Bonds4

About 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine

4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine (PubChem CID 79111620) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine
PubChem CID79111620
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(c1c([N+](=O)[O-])c(C)nn1C)C1CCC(N)CC1
InChIInChI=1S/C13H23N5O2/c1-4-17(11-7-5-10(14)6-8-11)13-12(18(19)20)9(2)15-16(13)3/h10-11H,4-8,14H2,1-3H3
InChIKeyYHGCLCHLWVGRHW-UHFFFAOYSA-N
XLogP1.73
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
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'}

Analyze 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79117680
2-[cyclopropyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 54945668
2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 43656323
5-[cyclopropyl(ethyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 43264330
N-(azetidin-3-yl)-N,3-diethyl-1-methyl-4-nitropyrazol-5-amine
CID 66182633
2-[cyclopropyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017329
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-methylethane-1,2-diamine
CID 62686664
2-[(4-aminocyclohexyl)-ethylamino]-3-nitropyridine-4-carbonitrile
CID 82793859
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418
4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
CID 115556138
4-N-ethyl-4-N-(1-methyltetrazol-5-yl)cyclohexane-1,4-diamine
CID 79111618

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine (CID 79111620) is 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine is CCN(c1c([N+](=O)[O-])c(C)nn1C)C1CCC(N)CC1.
What is the InChIKey of 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine?
The InChIKey is YHGCLCHLWVGRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-4-17(11-7-5-10(14)6-8-11)13-12(18(19)20)9(2)15-16(13)3/h10-11H,4-8,14H2,1-3H3.
What are the key properties of 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine?
4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine has a molecular weight of 281.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine is sourced from PubChem (CID 79111620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).