2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole

C8H9N5O2 — CID 70395002

IUPAC2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole
SMILESO=[N+]([O-])C=C1N=CCN1Cc1ccn[nH]1
InChIInChI=1S/C8H9N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-3,6H,4-5H2,(H,10,11)
InChIKeyORNSCJSUFCMHEQ-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.37
Rot. Bonds3

About 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole

2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole (PubChem CID 70395002) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole.

Molecular Properties

Compound Name2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole
PubChem CID70395002
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole
SMILESO=[N+]([O-])C=C1N=CCN1Cc1ccn[nH]1
InChIInChI=1S/C8H9N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-3,6H,4-5H2,(H,10,11)
InChIKeyORNSCJSUFCMHEQ-UHFFFAOYSA-N
XLogP0.37
TPSA87.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.37
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 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole?
The IUPAC name of 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole (CID 70395002) is 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole.
What is the SMILES notation for 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole?
The canonical SMILES for 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole is O=[N+]([O-])C=C1N=CCN1Cc1ccn[nH]1.
What is the InChIKey of 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole?
The InChIKey is ORNSCJSUFCMHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-3,6H,4-5H2,(H,10,11).
What are the key properties of 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole?
2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole has a molecular weight of 207.19 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole is sourced from PubChem (CID 70395002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).