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

C13H16BrClN6O3 — CID 19529721

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
SMILESCc1nn(CCCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1Cl
InChIInChI=1S/C13H16BrClN6O3/c1-8-10(15)6-19(17-8)5-3-4-16-11(22)7-20-9(2)12(14)13(18-20)21(23)24/h6H,3-5,7H2,1-2H3,(H,16,22)
InChIKeyHHSQNFBCMSBXBR-UHFFFAOYSA-N
MW419.67 g/mol
LogP2.23
Rot. Bonds7

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide (PubChem CID 19529721) has the molecular formula C13H16BrClN6O3 and a molecular weight of 419.67 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
PubChem CID19529721
Molecular FormulaC13H16BrClN6O3
Molecular Weight419.67 g/mol
Exact Mass418.02
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
SMILESCc1nn(CCCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1Cl
InChIInChI=1S/C13H16BrClN6O3/c1-8-10(15)6-19(17-8)5-3-4-16-11(22)7-20-9(2)12(14)13(18-20)21(23)24/h6H,3-5,7H2,1-2H3,(H,16,22)
InChIKeyHHSQNFBCMSBXBR-UHFFFAOYSA-N
XLogP2.23
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 52.23
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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529747
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19520117
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529471
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523462
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565980
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19327986
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521391
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529658
2-(4-chloro-3-methylpyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283125
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide (CID 19529721) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide is Cc1nn(CCCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1Cl.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide?
The InChIKey is HHSQNFBCMSBXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN6O3/c1-8-10(15)6-19(17-8)5-3-4-16-11(22)7-20-9(2)12(14)13(18-20)21(23)24/h6H,3-5,7H2,1-2H3,(H,16,22).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide has a molecular weight of 419.67 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 19529721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).