4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide

C24H24N6O3 — CID 55476393

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCc3ccccc3Cn3ccnc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C24H24N6O3/c1-17-23(30(32)33)18(2)29(27-17)14-19-7-9-20(10-8-19)24(31)26-13-21-5-3-4-6-22(21)15-28-12-11-25-16-28/h3-12,16H,13-15H2,1-2H3,(H,26,31)
InChIKeyFTGWSWGKLNHRIQ-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.63
Rot. Bonds8

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 55476393) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID55476393
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCc3ccccc3Cn3ccnc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C24H24N6O3/c1-17-23(30(32)33)18(2)29(27-17)14-19-7-9-20(10-8-19)24(31)26-13-21-5-3-4-6-22(21)15-28-12-11-25-16-28/h3-12,16H,13-15H2,1-2H3,(H,26,31)
InChIKeyFTGWSWGKLNHRIQ-UHFFFAOYSA-N
XLogP3.63
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.63
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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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55645960
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 42018140
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 9080748

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide (CID 55476393) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide is Cc1nn(Cc2ccc(C(=O)NCc3ccccc3Cn3ccnc3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is FTGWSWGKLNHRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-17-23(30(32)33)18(2)29(27-17)14-19-7-9-20(10-8-19)24(31)26-13-21-5-3-4-6-22(21)15-28-12-11-25-16-28/h3-12,16H,13-15H2,1-2H3,(H,26,31).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 444.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55476393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).