N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C25H30N4O3 — CID 4748327

IUPACN-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C25H30N4O3/c1-16(20-10-12-22(13-11-20)25(4,5)6)26-24(30)21-9-7-8-19(14-21)15-28-18(3)23(29(31)32)17(2)27-28/h7-14,16H,15H2,1-6H3,(H,26,30)
InChIKeyGEXQHANSLSIWMD-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.24
Rot. Bonds6

About N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 4748327) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID4748327
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C25H30N4O3/c1-16(20-10-12-22(13-11-20)25(4,5)6)26-24(30)21-9-7-8-19(14-21)15-28-18(3)23(29(31)32)17(2)27-28/h7-14,16H,15H2,1-6H3,(H,26,30)
InChIKeyGEXQHANSLSIWMD-UHFFFAOYSA-N
XLogP5.24
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.24
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'}

Analyze N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 19462885
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46520354
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19346553
N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 55383344
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 9482200
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]benzamide
CID 19467184
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
CID 19294562
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
4-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341836
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 4748327) is N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2cccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is GEXQHANSLSIWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16(20-10-12-22(13-11-20)25(4,5)6)26-24(30)21-9-7-8-19(14-21)15-28-18(3)23(29(31)32)17(2)27-28/h7-14,16H,15H2,1-6H3,(H,26,30).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 434.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 4748327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).