3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide

C17H22N4O3 — CID 122142531

IUPAC3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide
SMILESCc1cc(C(=O)NC(C)Cc2c(C)nn(C)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O3/c1-10-6-14(9-15(7-10)21(23)24)17(22)18-11(2)8-16-12(3)19-20(5)13(16)4/h6-7,9,11H,8H2,1-5H3,(H,18,22)
InChIKeyNJJXZHGEIWGQIY-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.61
Rot. Bonds5

About 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide

3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide (PubChem CID 122142531) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide
PubChem CID122142531
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide
SMILESCc1cc(C(=O)NC(C)Cc2c(C)nn(C)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O3/c1-10-6-14(9-15(7-10)21(23)24)17(22)18-11(2)8-16-12(3)19-20(5)13(16)4/h6-7,9,11H,8H2,1-5H3,(H,18,22)
InChIKeyNJJXZHGEIWGQIY-UHFFFAOYSA-N
XLogP2.61
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.61
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-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
4-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzene-1,4-dicarboxamide
CID 119138224
N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
CID 112688314
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
3-methyl-1-phenyl-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 99811426
4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120689835
2-(1-methylpyrazol-3-yl)-N-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]quinoline-4-carboxamide
CID 92626923
3-amino-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
CID 120501674
6-fluoro-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]quinoline-3-carboxamide
CID 46975769
N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138026295
2-(2-methylpyrazol-3-yl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]quinoline-4-carboxamide
CID 46977200

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide?
The IUPAC name of 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide (CID 122142531) is 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide is Cc1cc(C(=O)NC(C)Cc2c(C)nn(C)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide?
The InChIKey is NJJXZHGEIWGQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10-6-14(9-15(7-10)21(23)24)17(22)18-11(2)8-16-12(3)19-20(5)13(16)4/h6-7,9,11H,8H2,1-5H3,(H,18,22).
What are the key properties of 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide?
3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide has a molecular weight of 330.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide is sourced from PubChem (CID 122142531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).