2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole

C11H9N5O2S — CID 19644113

IUPAC2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cnn(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C11H9N5O2S/c17-16(18)8-5-12-15(6-8)7-19-11-13-9-3-1-2-4-10(9)14-11/h1-6H,7H2,(H,13,14)
InChIKeyCYVCHKYMORIIBZ-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.42
Rot. Bonds4

About 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole

2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole (PubChem CID 19644113) has the molecular formula C11H9N5O2S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole
PubChem CID19644113
Molecular FormulaC11H9N5O2S
Molecular Weight275.29 g/mol
Exact Mass275.05
IUPAC Name2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cnn(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C11H9N5O2S/c17-16(18)8-5-12-15(6-8)7-19-11-13-9-3-1-2-4-10(9)14-11/h1-6H,7H2,(H,13,14)
InChIKeyCYVCHKYMORIIBZ-UHFFFAOYSA-N
XLogP2.42
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.42
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

N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine
CID 133411020
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
CID 3317217
2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46644066
3-benzyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17264351
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 891869
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 7756005
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 4540626
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine
CID 110171506
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole (CID 19644113) is 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole is O=[N+]([O-])c1cnn(CSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is CYVCHKYMORIIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2S/c17-16(18)8-5-12-15(6-8)7-19-11-13-9-3-1-2-4-10(9)14-11/h1-6H,7H2,(H,13,14).
What are the key properties of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole?
2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 275.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 19644113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).