5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole

C8H11N5O2 — CID 54317075

IUPAC5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole
SMILESO=[N+]([O-])CC1=NCCN1Cc1ccn[nH]1
InChIInChI=1S/C8H11N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-2H,3-6H2,(H,10,11)
InChIKeySOZAUPKYBBAJMP-UHFFFAOYSA-N
MW209.21 g/mol
LogP-0.10
Rot. Bonds4

About 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole

5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole (PubChem CID 54317075) has the molecular formula C8H11N5O2 and a molecular weight of 209.21 g/mol. Its IUPAC name is 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole
PubChem CID54317075
Molecular FormulaC8H11N5O2
Molecular Weight209.21 g/mol
Exact Mass209.09
IUPAC Name5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole
SMILESO=[N+]([O-])CC1=NCCN1Cc1ccn[nH]1
InChIInChI=1S/C8H11N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-2H,3-6H2,(H,10,11)
InChIKeySOZAUPKYBBAJMP-UHFFFAOYSA-N
XLogP-0.10
TPSA87.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole?
The IUPAC name of 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole (CID 54317075) is 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole.
What is the SMILES notation for 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole?
The canonical SMILES for 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole is O=[N+]([O-])CC1=NCCN1Cc1ccn[nH]1.
What is the InChIKey of 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole?
The InChIKey is SOZAUPKYBBAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-2H,3-6H2,(H,10,11).
What are the key properties of 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole?
5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole has a molecular weight of 209.21 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole is sourced from PubChem (CID 54317075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).