N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide

C20H20N4O3 — CID 17088718

IUPACN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C20H20N4O3/c1-13-4-6-16(7-5-13)12-23-15(3)19(14(2)22-23)21-20(25)17-8-10-18(11-9-17)24(26)27/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyRYWJYFPCOFALSW-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.02
Rot. Bonds5

About N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide

N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide (PubChem CID 17088718) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
PubChem CID17088718
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C20H20N4O3/c1-13-4-6-16(7-5-13)12-23-15(3)19(14(2)22-23)21-20(25)17-8-10-18(11-9-17)24(26)27/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyRYWJYFPCOFALSW-UHFFFAOYSA-N
XLogP4.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.02
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-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide 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

N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19337878
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408260
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide (CID 17088718) is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide is Cc1ccc(Cn2nc(C)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The InChIKey is RYWJYFPCOFALSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-4-6-16(7-5-13)12-23-15(3)19(14(2)22-23)21-20(25)17-8-10-18(11-9-17)24(26)27/h4-11H,12H2,1-3H3,(H,21,25).
What are the key properties of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide has a molecular weight of 364.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 17088718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).