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

C13H13N5O5 — CID 19562392

IUPAC2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O5/c1-9(7-16-8-12(6-14-16)18(22)23)13(19)15-10-2-4-11(5-3-10)17(20)21/h2-6,8-9H,7H2,1H3,(H,15,19)
InChIKeyUVVTZBLTEMKVEM-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.97
Rot. Bonds6

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

2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19562392) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19562392
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Name2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O5/c1-9(7-16-8-12(6-14-16)18(22)23)13(19)15-10-2-4-11(5-3-10)17(20)21/h2-6,8-9H,7H2,1H3,(H,15,19)
InChIKeyUVVTZBLTEMKVEM-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562503
N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562537
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
CID 19562474
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
N,1-dimethyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxamide
CID 19564157
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562518
3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide
CID 19564652
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19564188
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562440
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide (CID 19562392) is 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide is CC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is UVVTZBLTEMKVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-9(7-16-8-12(6-14-16)18(22)23)13(19)15-10-2-4-11(5-3-10)17(20)21/h2-6,8-9H,7H2,1H3,(H,15,19).
What are the key properties of 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide?
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 319.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19562392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).