3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide

C13H13BrN4O4 — CID 19565789

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide
SMILESCc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1Br
InChIInChI=1S/C13H13BrN4O4/c1-8-10(14)7-17(16-8)5-4-13(20)15-11-6-9(18(21)22)2-3-12(11)19/h2-3,6-7,19H,4-5H2,1H3,(H,15,20)
InChIKeyPAAPEKPVLPUDCM-UHFFFAOYSA-N
MW369.18 g/mol
LogP2.60
Rot. Bonds5

About 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide

3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide (PubChem CID 19565789) has the molecular formula C13H13BrN4O4 and a molecular weight of 369.18 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide
PubChem CID19565789
Molecular FormulaC13H13BrN4O4
Molecular Weight369.18 g/mol
Exact Mass368.01
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide
SMILESCc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1Br
InChIInChI=1S/C13H13BrN4O4/c1-8-10(14)7-17(16-8)5-4-13(20)15-11-6-9(18(21)22)2-3-12(11)19/h2-3,6-7,19H,4-5H2,1H3,(H,15,20)
InChIKeyPAAPEKPVLPUDCM-UHFFFAOYSA-N
XLogP2.60
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 52.60
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

N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558283
3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide
CID 19561988
N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19549927
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19561632
3-amino-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 107744574
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
N-(2-chloro-5-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555815
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
CID 3546109
N-(2-hydroxy-5-nitrophenyl)-3-(4-methylphenyl)propanamide
CID 17342552
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475244
3-(4-bromo-3-methylpyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561959

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide (CID 19565789) is 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide is Cc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide?
The InChIKey is PAAPEKPVLPUDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O4/c1-8-10(14)7-17(16-8)5-4-13(20)15-11-6-9(18(21)22)2-3-12(11)19/h2-3,6-7,19H,4-5H2,1H3,(H,15,20).
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide?
3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide has a molecular weight of 369.18 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 19565789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).