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

C18H19BrN6O3 — CID 19521311

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1nn(Cc2cccc(NC(=O)Cn3nc([N+](=O)[O-])cc3C)c2)c(C)c1Br
InChIInChI=1S/C18H19BrN6O3/c1-11-7-16(25(27)28)22-23(11)10-17(26)20-15-6-4-5-14(8-15)9-24-13(3)18(19)12(2)21-24/h4-8H,9-10H2,1-3H3,(H,20,26)
InChIKeyYLHATUIQQZRUNC-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.36
Rot. Bonds6

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19521311) has the molecular formula C18H19BrN6O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID19521311
Molecular FormulaC18H19BrN6O3
Molecular Weight447.29 g/mol
Exact Mass446.07
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1nn(Cc2cccc(NC(=O)Cn3nc([N+](=O)[O-])cc3C)c2)c(C)c1Br
InChIInChI=1S/C18H19BrN6O3/c1-11-7-16(25(27)28)22-23(11)10-17(26)20-15-6-4-5-14(8-15)9-24-13(3)18(19)12(2)21-24/h4-8H,9-10H2,1-3H3,(H,20,26)
InChIKeyYLHATUIQQZRUNC-UHFFFAOYSA-N
XLogP3.36
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522211
2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485529
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521391
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528547
2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 4555387
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-hydroxyphenyl)acetamide
CID 19525702
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19520059
N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19526817
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555838
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19525235

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19521311) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1nn(Cc2cccc(NC(=O)Cn3nc([N+](=O)[O-])cc3C)c2)c(C)c1Br.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is YLHATUIQQZRUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O3/c1-11-7-16(25(27)28)22-23(11)10-17(26)20-15-6-4-5-14(8-15)9-24-13(3)18(19)12(2)21-24/h4-8H,9-10H2,1-3H3,(H,20,26).
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 447.29 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).