N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

C14H14N6O7 — CID 19568150

IUPACN-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N6O7/c1-8-11(18(22)23)5-10(6-12(8)19(24)25)16-14(21)3-4-17-9(2)13(7-15-17)20(26)27/h5-7H,3-4H2,1-2H3,(H,16,21)
InChIKeyBAFJENZUVMPQNW-UHFFFAOYSA-N
MW378.30 g/mol
LogP2.25
Rot. Bonds7

About N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19568150) has the molecular formula C14H14N6O7 and a molecular weight of 378.30 g/mol. Its IUPAC name is N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19568150
Molecular FormulaC14H14N6O7
Molecular Weight378.30 g/mol
Exact Mass378.09
IUPAC NameN-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N6O7/c1-8-11(18(22)23)5-10(6-12(8)19(24)25)16-14(21)3-4-17-9(2)13(7-15-17)20(26)27/h5-7H,3-4H2,1-2H3,(H,16,21)
InChIKeyBAFJENZUVMPQNW-UHFFFAOYSA-N
XLogP2.25
TPSA176.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
3-(5-methyl-4-nitropyrazol-1-yl)-N-(4-phenylphenyl)propanamide
CID 19568070
3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568021
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19568020
1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
CID 19406107
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19568038
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568182
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19337548
3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568102

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 19568150) is N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is Cc1c([N+](=O)[O-])cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is BAFJENZUVMPQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O7/c1-8-11(18(22)23)5-10(6-12(8)19(24)25)16-14(21)3-4-17-9(2)13(7-15-17)20(26)27/h5-7H,3-4H2,1-2H3,(H,16,21).
What are the key properties of N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 378.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19568150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).