2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine

C12H18N6O2 — CID 66011364

IUPAC2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine
SMILESCC(C)c1nn(C)c(-n2ccnc2CCN)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O2/c1-8(2)10-11(18(19)20)12(16(3)15-10)17-7-6-14-9(17)4-5-13/h6-8H,4-5,13H2,1-3H3
InChIKeyNVRRAMZYSLYXCN-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.14
Rot. Bonds5

About 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine

2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine (PubChem CID 66011364) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine
PubChem CID66011364
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine
SMILESCC(C)c1nn(C)c(-n2ccnc2CCN)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O2/c1-8(2)10-11(18(19)20)12(16(3)15-10)17-7-6-14-9(17)4-5-13/h6-8H,4-5,13H2,1-3H3
InChIKeyNVRRAMZYSLYXCN-UHFFFAOYSA-N
XLogP1.14
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine?
The IUPAC name of 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine (CID 66011364) is 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine?
The canonical SMILES for 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine is CC(C)c1nn(C)c(-n2ccnc2CCN)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine?
The InChIKey is NVRRAMZYSLYXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-8(2)10-11(18(19)20)12(16(3)15-10)17-7-6-14-9(17)4-5-13/h6-8H,4-5,13H2,1-3H3.
What are the key properties of 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine?
2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine has a molecular weight of 278.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)imidazol-2-yl]ethanamine is sourced from PubChem (CID 66011364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).