5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole

C13H12N4O2 — CID 22496150

IUPAC5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole
SMILESO=[N+]([O-])c1ccc2c(c1)CN(Cc1ccccn1)N2
InChIInChI=1S/C13H12N4O2/c18-17(19)12-4-5-13-10(7-12)8-16(15-13)9-11-3-1-2-6-14-11/h1-7,15H,8-9H2
InChIKeyUCWFBAQXQYDCSR-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.33
Rot. Bonds3

About 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole

5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole (PubChem CID 22496150) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole.

Molecular Properties

Compound Name5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole
PubChem CID22496150
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole
SMILESO=[N+]([O-])c1ccc2c(c1)CN(Cc1ccccn1)N2
InChIInChI=1S/C13H12N4O2/c18-17(19)12-4-5-13-10(7-12)8-16(15-13)9-11-3-1-2-6-14-11/h1-7,15H,8-9H2
InChIKeyUCWFBAQXQYDCSR-UHFFFAOYSA-N
XLogP2.33
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.33
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-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole?
The IUPAC name of 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole (CID 22496150) is 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole.
What is the SMILES notation for 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole?
The canonical SMILES for 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole is O=[N+]([O-])c1ccc2c(c1)CN(Cc1ccccn1)N2.
What is the InChIKey of 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole?
The InChIKey is UCWFBAQXQYDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-17(19)12-4-5-13-10(7-12)8-16(15-13)9-11-3-1-2-6-14-11/h1-7,15H,8-9H2.
What are the key properties of 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole?
5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole has a molecular weight of 256.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pyridin-2-ylmethyl)-1,3-dihydroindazole is sourced from PubChem (CID 22496150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).