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

C12H18N4O4 — CID 61290466

IUPAC1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(NC2(C(=O)O)CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8-9(16(19)20)10(15(2)14-8)13-12(11(17)18)6-4-3-5-7-12/h13H,3-7H2,1-2H3,(H,17,18)
InChIKeyFXBZASTXETZCDK-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.84
Rot. Bonds4

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

1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61290466) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID61290466
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(NC2(C(=O)O)CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8-9(16(19)20)10(15(2)14-8)13-12(11(17)18)6-4-3-5-7-12/h13H,3-7H2,1-2H3,(H,17,18)
InChIKeyFXBZASTXETZCDK-UHFFFAOYSA-N
XLogP1.84
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.84
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'}

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

1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid
CID 66016287
1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclopentane-1-carboxylic acid
CID 61292165
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209373
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid
CID 115292224
1-[(1-methyl-4-nitropyrazol-3-yl)amino]cyclohexane-1-carboxylic acid
CID 103079277
1,3-dimethyl-N-[(1-methylcyclopropyl)methyl]-4-nitropyrazol-5-amine
CID 103724978
1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid
CID 103554633
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid
CID 66010819
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
1-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66029481
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid (CID 61290466) is 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid is Cc1nn(C)c(NC2(C(=O)O)CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is FXBZASTXETZCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8-9(16(19)20)10(15(2)14-8)13-12(11(17)18)6-4-3-5-7-12/h13H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid?
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61290466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).