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

C14H19BrN6O3 — CID 19521391

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CCCNC(=O)Cn2nc([N+](=O)[O-])cc2C)c(C)c1Br
InChIInChI=1S/C14H19BrN6O3/c1-9-7-12(21(23)24)18-20(9)8-13(22)16-5-4-6-19-11(3)14(15)10(2)17-19/h7H,4-6,8H2,1-3H3,(H,16,22)
InChIKeyRPSXVNYUYSUNFG-UHFFFAOYSA-N
MW399.25 g/mol
LogP1.88
Rot. Bonds7

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

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19521391) has the molecular formula C14H19BrN6O3 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID19521391
Molecular FormulaC14H19BrN6O3
Molecular Weight399.25 g/mol
Exact Mass398.07
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CCCNC(=O)Cn2nc([N+](=O)[O-])cc2C)c(C)c1Br
InChIInChI=1S/C14H19BrN6O3/c1-9-7-12(21(23)24)18-20(9)8-13(22)16-5-4-6-19-11(3)14(15)10(2)17-19/h7H,4-6,8H2,1-3H3,(H,16,22)
InChIKeyRPSXVNYUYSUNFG-UHFFFAOYSA-N
XLogP1.88
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521341
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568366
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521311
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568316
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
CID 19525673
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478486
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528628
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 3537436
2-(4-chloro-3-methylpyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283125

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19521391) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1nn(CCCNC(=O)Cn2nc([N+](=O)[O-])cc2C)c(C)c1Br.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is RPSXVNYUYSUNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3/c1-9-7-12(21(23)24)18-20(9)8-13(22)16-5-4-6-19-11(3)14(15)10(2)17-19/h7H,4-6,8H2,1-3H3,(H,16,22).
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 399.25 g/mol, XLogP of 1.88, 7 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)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).