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

C13H13N5O6 — CID 19564203

IUPACN-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H13N5O6/c1-8(6-16-7-10(5-14-16)18(23)24)13(20)15-11-3-2-9(17(21)22)4-12(11)19/h2-5,7-8,19H,6H2,1H3,(H,15,20)
InChIKeyMAHATYORIXIYGL-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.68
Rot. Bonds6

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

N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19564203) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19564203
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC NameN-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H13N5O6/c1-8(6-16-7-10(5-14-16)18(23)24)13(20)15-11-3-2-9(17(21)22)4-12(11)19/h2-5,7-8,19H,6H2,1H3,(H,15,20)
InChIKeyMAHATYORIXIYGL-UHFFFAOYSA-N
XLogP1.68
TPSA153.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450
N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562420
N,1-dimethyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxamide
CID 19564157
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
CID 19564562
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19534179
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
CID 19562474
3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19564609
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562537
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 19564203) is N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is CC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is MAHATYORIXIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6/c1-8(6-16-7-10(5-14-16)18(23)24)13(20)15-11-3-2-9(17(21)22)4-12(11)19/h2-5,7-8,19H,6H2,1H3,(H,15,20).
What are the key properties of N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 335.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19564203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).