5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid

C11H15N5O2 — CID 59424170

IUPAC5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid
SMILES[C-]#[N+]c1c(C(=O)O)nc(N2CCN(C)CC2)n1C
InChIInChI=1S/C11H15N5O2/c1-12-9-8(10(17)18)13-11(15(9)3)16-6-4-14(2)5-7-16/h4-7H2,2-3H3,(H,17,18)
InChIKeyNPBPMZIZOQAVSP-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.42
Rot. Bonds2

About 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid

5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid (PubChem CID 59424170) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid
PubChem CID59424170
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid
SMILES[C-]#[N+]c1c(C(=O)O)nc(N2CCN(C)CC2)n1C
InChIInChI=1S/C11H15N5O2/c1-12-9-8(10(17)18)13-11(15(9)3)16-6-4-14(2)5-7-16/h4-7H2,2-3H3,(H,17,18)
InChIKeyNPBPMZIZOQAVSP-UHFFFAOYSA-N
XLogP0.42
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-Amino-1-methyl-1H-imidazole-4-carboxylic acid
CID 1764174
4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-
CID 171383970
1,2,5-Trimethyl-1H-imidazole-4-carboxylic acid
CID 82595358
3-Amino-6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrazine-2-carboxylic acid
CID 89443019
3-Fluoro-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 162490957
4-Amino-1,2-dimethyl-1H-imidazole-5-carboxylic acid
CID 96635195
5-Amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
CID 83884230
3-Methyl-5h,6h,7h,8h-imidazo[1,2-a]pyridine-2-carboxylic acid
CID 129981518
5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazole-4-carboxylic acid
CID 165886309
5-amino-1-(2,2,2-trifluoroethyl)-1H-imidazole-4-carboxylic acid
CID 165900709
6-methyl-1-(2,2,2-trifluoroacetyl)-1H,2H,3H,4H-imidazo[1,5-a]pyrimidine-8-carboxylic acid
CID 165909937
3,6-Bis(dimethylamino)pyrazine-2,5-dicarboxylic acid
CID 11644546

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid?
The IUPAC name of 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid (CID 59424170) is 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid is [C-]#[N+]c1c(C(=O)O)nc(N2CCN(C)CC2)n1C.
What is the InChIKey of 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid?
The InChIKey is NPBPMZIZOQAVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-12-9-8(10(17)18)13-11(15(9)3)16-6-4-14(2)5-7-16/h4-7H2,2-3H3,(H,17,18).
What are the key properties of 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid?
5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1-methyl-2-(4-methylpiperazin-1-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 59424170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).