2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide

C18H16BrN5O3 — CID 1203728

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H16BrN5O3/c1-12-17(19)18(24(26)27)22-23(12)11-16(25)21-15-4-2-13(3-5-15)10-14-6-8-20-9-7-14/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyDUUFYPAVSPYXSB-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.49
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide (PubChem CID 1203728) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
PubChem CID1203728
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H16BrN5O3/c1-12-17(19)18(24(26)27)22-23(12)11-16(25)21-15-4-2-13(3-5-15)10-14-6-8-20-9-7-14/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyDUUFYPAVSPYXSB-UHFFFAOYSA-N
XLogP3.49
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 4555387
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1101533
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1258800
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19529749
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19529556
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 1101534
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 19529606
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19529783
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19529665
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide (CID 1203728) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The InChIKey is DUUFYPAVSPYXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3/c1-12-17(19)18(24(26)27)22-23(12)11-16(25)21-15-4-2-13(3-5-15)10-14-6-8-20-9-7-14/h2-9H,10-11H2,1H3,(H,21,25).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide has a molecular weight of 430.26 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 1203728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).