N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide

C21H20N6O4 — CID 35176976

IUPACN-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide
SMILESCOCCn1c(Cn2cccn2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C21H20N6O4/c1-31-11-10-26-19-7-6-16(13-18(19)24-20(26)14-25-9-3-8-22-25)23-21(28)15-4-2-5-17(12-15)27(29)30/h2-9,12-13H,10-11,14H2,1H3,(H,23,28)
InChIKeyLQSFCTSNUGRVJI-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.09
Rot. Bonds8

About N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide

N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide (PubChem CID 35176976) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide
PubChem CID35176976
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC NameN-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide
SMILESCOCCn1c(Cn2cccn2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C21H20N6O4/c1-31-11-10-26-19-7-6-16(13-18(19)24-20(26)14-25-9-3-8-22-25)23-21(28)15-4-2-5-17(12-15)27(29)30/h2-9,12-13H,10-11,14H2,1H3,(H,23,28)
InChIKeyLQSFCTSNUGRVJI-UHFFFAOYSA-N
XLogP3.09
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-4-methylbenzamide
CID 35176965
N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-methylbutanamide
CID 35176961
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 17236129
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4890462
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 4972043
ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 46263509
N-[1-ethyl-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]butanamide
CID 46263440
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850
N-[4-(2-methoxyethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 17218194
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide (CID 35176976) is N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide is COCCn1c(Cn2cccn2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide?
The InChIKey is LQSFCTSNUGRVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-31-11-10-26-19-7-6-16(13-18(19)24-20(26)14-25-9-3-8-22-25)23-21(28)15-4-2-5-17(12-15)27(29)30/h2-9,12-13H,10-11,14H2,1H3,(H,23,28).
What are the key properties of N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide?
N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide has a molecular weight of 420.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 35176976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).