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

C14H19BrN6O3 — CID 19538903

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCCNC(=O)C(C)n2nc([N+](=O)[O-])cc2C)cc1Br
InChIInChI=1S/C14H19BrN6O3/c1-9-7-13(21(23)24)18-20(9)11(3)14(22)16-5-4-6-19-8-12(15)10(2)17-19/h7-8,11H,4-6H2,1-3H3,(H,16,22)
InChIKeyLTBGFPDFQVOQGQ-UHFFFAOYSA-N
MW399.25 g/mol
LogP2.13
Rot. Bonds7

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

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19538903) has the molecular formula C14H19BrN6O3 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19538903
Molecular FormulaC14H19BrN6O3
Molecular Weight399.25 g/mol
Exact Mass398.07
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCCNC(=O)C(C)n2nc([N+](=O)[O-])cc2C)cc1Br
InChIInChI=1S/C14H19BrN6O3/c1-9-7-13(21(23)24)18-20(9)11(3)14(22)16-5-4-6-19-8-12(15)10(2)17-19/h7-8,11H,4-6H2,1-3H3,(H,16,22)
InChIKeyLTBGFPDFQVOQGQ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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-(2-hydroxyethyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538763
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
CID 19329823
2-(5-methyl-3-nitropyrazol-1-yl)propanehydrazide
CID 17024630
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565995
N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19297612
N-[(1-ethylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538770
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
CID 19329976
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568366
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19536072

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19538903) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1nn(CCCNC(=O)C(C)n2nc([N+](=O)[O-])cc2C)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is LTBGFPDFQVOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3/c1-9-7-13(21(23)24)18-20(9)11(3)14(22)16-5-4-6-19-8-12(15)10(2)17-19/h7-8,11H,4-6H2,1-3H3,(H,16,22).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 399.25 g/mol, XLogP of 2.13, 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-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19538903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).