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

C14H14BrClN4O4 — CID 2237444

IUPACN-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Br)ccc1O
InChIInChI=1S/C14H14BrClN4O4/c1-8-13(16)14(20(23)24)18-19(8)6-2-3-12(22)17-10-7-9(15)4-5-11(10)21/h4-5,7,21H,2-3,6H2,1H3,(H,17,22)
InChIKeyNGTIZFJHKJTDKF-UHFFFAOYSA-N
MW417.65 g/mol
LogP3.64
Rot. Bonds6

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

N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 2237444) has the molecular formula C14H14BrClN4O4 and a molecular weight of 417.65 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID2237444
Molecular FormulaC14H14BrClN4O4
Molecular Weight417.65 g/mol
Exact Mass415.99
IUPAC NameN-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Br)ccc1O
InChIInChI=1S/C14H14BrClN4O4/c1-8-13(16)14(20(23)24)18-19(8)6-2-3-12(22)17-10-7-9(15)4-5-11(10)21/h4-5,7,21H,2-3,6H2,1H3,(H,17,22)
InChIKeyNGTIZFJHKJTDKF-UHFFFAOYSA-N
XLogP3.64
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.65
LogP ≤ 53.64
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

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-hydroxyphenyl)butanamide
CID 5054315
N-(5-Chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-YL)acetamide
CID 749076
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-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 15994705
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide
CID 16000720
N-(5-bromo-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 16002307
N-(5-chloro-2-hydroxyphenyl)-2-(5-methyl-3-nitropyrazolyl)acetamide
CID 824590
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 1082048
4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide
CID 22427669
N-(5-chloro-2-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide
CID 4775025
N-(2-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide
CID 4865128

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide (CID 2237444) is N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Br)ccc1O.
What is the InChIKey of N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is NGTIZFJHKJTDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O4/c1-8-13(16)14(20(23)24)18-19(8)6-2-3-12(22)17-10-7-9(15)4-5-11(10)21/h4-5,7,21H,2-3,6H2,1H3,(H,17,22).
What are the key properties of N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 417.65 g/mol, XLogP of 3.64, 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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 2237444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).