N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide

C13H13N5O5 — CID 19565838

IUPACN-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(NC(=O)CCn2ccc([N+](=O)[O-])n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O5/c1-9-2-3-10(11(8-9)17(20)21)14-13(19)5-7-16-6-4-12(15-16)18(22)23/h2-4,6,8H,5,7H2,1H3,(H,14,19)
InChIKeyUXOXYUPNSGDZDA-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.04
Rot. Bonds6

About N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide

N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 19565838) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID19565838
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(NC(=O)CCn2ccc([N+](=O)[O-])n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O5/c1-9-2-3-10(11(8-9)17(20)21)14-13(19)5-7-16-6-4-12(15-16)18(22)23/h2-4,6,8H,5,7H2,1H3,(H,14,19)
InChIKeyUXOXYUPNSGDZDA-UHFFFAOYSA-N
XLogP2.04
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555752
N-(5-methyl-2-pyridinyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 843438
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797
1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502099
3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19565795
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19566046
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19566036
N-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide (CID 19565838) is N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide is Cc1ccc(NC(=O)CCn2ccc([N+](=O)[O-])n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is UXOXYUPNSGDZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-9-2-3-10(11(8-9)17(20)21)14-13(19)5-7-16-6-4-12(15-16)18(22)23/h2-4,6,8H,5,7H2,1H3,(H,14,19).
What are the key properties of N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide?
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 319.28 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19565838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).