3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide

C25H30N4O3 — CID 4319434

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H30N4O3/c1-6-23(21-12-10-20(11-13-21)16(2)3)26-25(30)22-9-7-8-19(14-22)15-28-18(5)24(29(31)32)17(4)27-28/h7-14,16,23H,6,15H2,1-5H3,(H,26,30)
InChIKeyFKKSZSDDVBQTRV-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.46
Rot. Bonds8

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide (PubChem CID 4319434) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
PubChem CID4319434
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H30N4O3/c1-6-23(21-12-10-20(11-13-21)16(2)3)26-25(30)22-9-7-8-19(14-22)15-28-18(5)24(29(31)32)17(4)27-28/h7-14,16,23H,6,15H2,1-5H3,(H,26,30)
InChIKeyFKKSZSDDVBQTRV-UHFFFAOYSA-N
XLogP5.46
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]benzamide
CID 1247478
N-[3,5-dimethyl-1-(3-methylbenzyl)-1H-pyrazol-4-yl]-4-fluorobenzamide
CID 1509168
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084431
N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2419909
1,5-dimethyl-N-(4-methylbenzyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 841163
N-(2-ethylphenyl)-4-({4-nitro-1H-pyrazol-1-yl}methyl)benzamide
CID 1226002
N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 4283376
N-benzyl-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 757109
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dinitrobenzamide
CID 1757944
N-[4-(dimethylamino)phenyl]-4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzamide
CID 5048498
2-[4-(3-piperidin-4-ylphenyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 137653552
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 4163564

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide (CID 4319434) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide is CCC(NC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide?
The InChIKey is FKKSZSDDVBQTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-6-23(21-12-10-20(11-13-21)16(2)3)26-25(30)22-9-7-8-19(14-22)15-28-18(5)24(29(31)32)17(4)27-28/h7-14,16,23H,6,15H2,1-5H3,(H,26,30).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide has a molecular weight of 434.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide is sourced from PubChem (CID 4319434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).