2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide

C13H13ClN4O4 — CID 19534179

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1Cl
InChIInChI=1S/C13H13ClN4O4/c1-7-10(14)6-17(16-7)8(2)13(20)15-11-4-3-9(18(21)22)5-12(11)19/h3-6,8,19H,1-2H3,(H,15,20)
InChIKeyHCSNRJKKWGIHFB-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.66
Rot. Bonds4

About 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide

2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide (PubChem CID 19534179) has the molecular formula C13H13ClN4O4 and a molecular weight of 324.72 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
PubChem CID19534179
Molecular FormulaC13H13ClN4O4
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1Cl
InChIInChI=1S/C13H13ClN4O4/c1-7-10(14)6-17(16-7)8(2)13(20)15-11-4-3-9(18(21)22)5-12(11)19/h3-6,8,19H,1-2H3,(H,15,20)
InChIKeyHCSNRJKKWGIHFB-UHFFFAOYSA-N
XLogP2.66
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
N-(2-hydroxy-5-nitrophenyl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19537149
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
CID 19564562
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-3-methylpyrazole-4-carboxamide
CID 19474478
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397
(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 52904928
N-(2-cyano-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534572
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
N-[(2-hydroxy-4-nitrophenyl)carbamoyl]-2-methylpropanamide
CID 70210043

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide (CID 19534179) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide is Cc1nn(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
The InChIKey is HCSNRJKKWGIHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4/c1-7-10(14)6-17(16-7)8(2)13(20)15-11-4-3-9(18(21)22)5-12(11)19/h3-6,8,19H,1-2H3,(H,15,20).
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide has a molecular weight of 324.72 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 19534179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).