N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine

C12H12N6O2 — CID 133411020

IUPACN-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1cnn(CCNc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C12H12N6O2/c19-18(20)9-7-14-17(8-9)6-5-13-12-15-10-3-1-2-4-11(10)16-12/h1-4,7-8H,5-6H2,(H2,13,15,16)
InChIKeyGNGBAVLCQNMRFI-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.78
Rot. Bonds5

About N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine

N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine (PubChem CID 133411020) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine
PubChem CID133411020
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC NameN-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1cnn(CCNc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C12H12N6O2/c19-18(20)9-7-14-17(8-9)6-5-13-12-15-10-3-1-2-4-11(10)16-12/h1-4,7-8H,5-6H2,(H2,13,15,16)
InChIKeyGNGBAVLCQNMRFI-UHFFFAOYSA-N
XLogP1.78
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole
CID 19644113
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60698274
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 86794294
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
4-nitro-1-(5-pyrazol-1-ylpentyl)pyrazole
CID 154229757
N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine
CID 133410530

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine (CID 133411020) is N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine is O=[N+]([O-])c1cnn(CCNc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine?
The InChIKey is GNGBAVLCQNMRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c19-18(20)9-7-14-17(8-9)6-5-13-12-15-10-3-1-2-4-11(10)16-12/h1-4,7-8H,5-6H2,(H2,13,15,16).
What are the key properties of N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine?
N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine has a molecular weight of 272.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 133411020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).