N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C14H15BrN4O4 — CID 15994705

IUPACN-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Br)ccc1O
InChIInChI=1S/C14H15BrN4O4/c1-9-7-13(19(22)23)17-18(9)6-2-3-14(21)16-11-8-10(15)4-5-12(11)20/h4-5,7-8,20H,2-3,6H2,1H3,(H,16,21)
InChIKeyVKCNWHSODZPDQW-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.99
Rot. Bonds6

About N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 15994705) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID15994705
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC NameN-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Br)ccc1O
InChIInChI=1S/C14H15BrN4O4/c1-9-7-13(19(22)23)17-18(9)6-2-3-14(21)16-11-8-10(15)4-5-12(11)20/h4-5,7-8,20H,2-3,6H2,1H3,(H,16,21)
InChIKeyVKCNWHSODZPDQW-UHFFFAOYSA-N
XLogP2.99
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.99
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-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 1082041
N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 2237444
N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 5054320
N-(5-chloro-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 7311364
N-(5-bromo-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 16002307
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 19532687
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 19551946
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19551947
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 1082048
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methoxyphenyl)acetamide
CID 1257584
N-(3-hydroxyphenyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 2235294
N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 22422606

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 15994705) is N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Br)ccc1O.
What is the InChIKey of N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is VKCNWHSODZPDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4/c1-9-7-13(19(22)23)17-18(9)6-2-3-14(21)16-11-8-10(15)4-5-12(11)20/h4-5,7-8,20H,2-3,6H2,1H3,(H,16,21).
What are the key properties of N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 383.20 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 15994705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).