N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide

C20H20N4O3 — CID 19407793

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C20H20N4O3/c1-13-8-4-5-9-16(13)12-23-15(3)19(14(2)22-23)21-20(25)17-10-6-7-11-18(17)24(26)27/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyNSLPODQVMNUWJM-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.02
Rot. Bonds5

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide (PubChem CID 19407793) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
PubChem CID19407793
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C20H20N4O3/c1-13-8-4-5-9-16(13)12-23-15(3)19(14(2)22-23)21-20(25)17-10-6-7-11-18(17)24(26)27/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyNSLPODQVMNUWJM-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'}

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Related Compounds

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263843
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262963
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481204
1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide
CID 10668281
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19262165
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408260
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270729
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide (CID 19407793) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide?
The InChIKey is NSLPODQVMNUWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-8-4-5-9-16(13)12-23-15(3)19(14(2)22-23)21-20(25)17-10-6-7-11-18(17)24(26)27/h4-11H,12H2,1-3H3,(H,21,25).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-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-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide is sourced from PubChem (CID 19407793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).