2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide

C13H14N4O4 — CID 1259354

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(O)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-8-13(17(20)21)9(2)16(15-8)7-12(19)14-10-3-5-11(18)6-4-10/h3-6,18H,7H2,1-2H3,(H,14,19)
InChIKeyXVDQQQZIHMKFOM-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.75
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide (PubChem CID 1259354) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide
PubChem CID1259354
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(O)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-8-13(17(20)21)9(2)16(15-8)7-12(19)14-10-3-5-11(18)6-4-10/h3-6,18H,7H2,1-2H3,(H,14,19)
InChIKeyXVDQQQZIHMKFOM-UHFFFAOYSA-N
XLogP1.75
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-(3,5-Dimethyl-1H-pyrazol-1-YL)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135521475
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-(3-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135517126
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(4-hydroxy-phenyl)-eth-(E)-ylidene]-hydrazide
CID 135517115
N-{4-[chloro(difluoro)methoxy]phenyl}-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-methylacetamide
CID 1507667
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1507668
2-[4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N-(3-hydroxy-5-nitrophenyl)acetamide
CID 1100803
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 16000215
N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 2861608
N-(4-hydroxyphenyl)-2-(1H-pyrazol-1-yl)acetamide
CID 28788954
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-hydroxyphenyl)butanamide
CID 4988273
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
CID 5056525
N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 867031

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide (CID 1259354) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide is Cc1nn(CC(=O)Nc2ccc(O)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide?
The InChIKey is XVDQQQZIHMKFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-13(17(20)21)9(2)16(15-8)7-12(19)14-10-3-5-11(18)6-4-10/h3-6,18H,7H2,1-2H3,(H,14,19).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide has a molecular weight of 290.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 1259354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).