2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid

C13H20N4O4 — CID 83209373

IUPAC2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(NC2CCCCC2(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8-10(17(20)21)11(16(3)15-8)14-9-6-4-5-7-13(9,2)12(18)19/h9,14H,4-7H2,1-3H3,(H,18,19)
InChIKeyOGUDSFQDXHLLGD-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.08
Rot. Bonds4

About 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83209373) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83209373
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(NC2CCCCC2(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8-10(17(20)21)11(16(3)15-8)14-9-6-4-5-7-13(9,2)12(18)19/h9,14H,4-7H2,1-3H3,(H,18,19)
InChIKeyOGUDSFQDXHLLGD-UHFFFAOYSA-N
XLogP2.08
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
CID 83214229
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 61290466
trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
CID 93453939
1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 83214225
1,3-dimethyl-4-nitro-N-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine
CID 103967180
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249327
1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 83213695
1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 82763428
1,3-dimethyl-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
1,3-dimethyl-N-[(1-methylcyclopropyl)methyl]-4-nitropyrazol-5-amine
CID 103724978
5-N-(2,2-dimethylcyclohexyl)-1,3-dimethylpyrazole-4,5-diamine
CID 79861729
N-cyclopentyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19578053

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83209373) is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid is Cc1nn(C)c(NC2CCCCC2(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is OGUDSFQDXHLLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8-10(17(20)21)11(16(3)15-8)14-9-6-4-5-7-13(9,2)12(18)19/h9,14H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83209373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).