2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole

C18H15N5O3 — CID 164792522

IUPAC2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole
SMILESCOc1ccc(Cn2nc([N+](=O)[O-])cc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H15N5O3/c1-26-13-8-6-12(7-9-13)11-22-16(10-17(21-22)23(24)25)18-19-14-4-2-3-5-15(14)20-18/h2-10H,11H2,1H3,(H,19,20)
InChIKeyOWLQCOXDYYATHA-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.39
Rot. Bonds5

About 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole

2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole (PubChem CID 164792522) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole
PubChem CID164792522
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole
SMILESCOc1ccc(Cn2nc([N+](=O)[O-])cc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H15N5O3/c1-26-13-8-6-12(7-9-13)11-22-16(10-17(21-22)23(24)25)18-19-14-4-2-3-5-15(14)20-18/h2-10H,11H2,1H3,(H,19,20)
InChIKeyOWLQCOXDYYATHA-UHFFFAOYSA-N
XLogP3.39
TPSA98.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

CID 174060843
CID 174060843
2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 175716009
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
2-(2-fluoro-4-methoxyphenyl)-1H-benzimidazole
CID 83402422
2-(1H-benzimidazol-2-yl)-4-methoxyphenol
CID 135463022
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide
CID 5304447
2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
CID 71732261

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole (CID 164792522) is 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole is COc1ccc(Cn2nc([N+](=O)[O-])cc2-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole?
The InChIKey is OWLQCOXDYYATHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-26-13-8-6-12(7-9-13)11-22-16(10-17(21-22)23(24)25)18-19-14-4-2-3-5-15(14)20-18/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole?
2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole has a molecular weight of 349.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-3-nitropyrazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 164792522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).