N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide

C25H19ClN6O3 — CID 23861808

IUPACN-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C25H19ClN6O3/c1-16-14-23(28-24(33)18-8-12-20(13-9-18)32(34)35)31(29-16)25-27-21-4-2-3-5-22(21)30(25)15-17-6-10-19(26)11-7-17/h2-14H,15H2,1H3,(H,28,33)
InChIKeyIINMSGGOWXSYGD-UHFFFAOYSA-N
MW486.92 g/mol
LogP5.39
Rot. Bonds6

About N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide

N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide (PubChem CID 23861808) has the molecular formula C25H19ClN6O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
PubChem CID23861808
Molecular FormulaC25H19ClN6O3
Molecular Weight486.92 g/mol
Exact Mass486.12
IUPAC NameN-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C25H19ClN6O3/c1-16-14-23(28-24(33)18-8-12-20(13-9-18)32(34)35)31(29-16)25-27-21-4-2-3-5-22(21)30(25)15-17-6-10-19(26)11-7-17/h2-14H,15H2,1H3,(H,28,33)
InChIKeyIINMSGGOWXSYGD-UHFFFAOYSA-N
XLogP5.39
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide (CID 23861808) is N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is IINMSGGOWXSYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O3/c1-16-14-23(28-24(33)18-8-12-20(13-9-18)32(34)35)31(29-16)25-27-21-4-2-3-5-22(21)30(25)15-17-6-10-19(26)11-7-17/h2-14H,15H2,1H3,(H,28,33).
What are the key properties of N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide?
N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 486.92 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 23861808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).