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

C13H17BrN6O3 — CID 19565995

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCCNC(=O)CCn2ccc([N+](=O)[O-])n2)cc1Br
InChIInChI=1S/C13H17BrN6O3/c1-10-11(14)9-19(16-10)6-2-5-15-13(21)4-8-18-7-3-12(17-18)20(22)23/h3,7,9H,2,4-6,8H2,1H3,(H,15,21)
InChIKeyDIWQYALNPCJSOO-UHFFFAOYSA-N
MW385.22 g/mol
LogP1.66
Rot. Bonds8

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

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 19565995) has the molecular formula C13H17BrN6O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID19565995
Molecular FormulaC13H17BrN6O3
Molecular Weight385.22 g/mol
Exact Mass384.05
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCCNC(=O)CCn2ccc([N+](=O)[O-])n2)cc1Br
InChIInChI=1S/C13H17BrN6O3/c1-10-11(14)9-19(16-10)6-2-5-15-13(21)4-8-18-7-3-12(17-18)20(22)23/h3,7,9H,2,4-6,8H2,1H3,(H,15,21)
InChIKeyDIWQYALNPCJSOO-UHFFFAOYSA-N
XLogP1.66
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.66
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-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565980
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19516982
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
CID 19329976
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538903
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
CID 19329823
3-(3-methyl-4-nitropyrazol-1-yl)-N-propylpropanamide
CID 19539837
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 19329993
N-[1-(ethoxymethyl)pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19566063
N-(5-methyl-2-pyridinyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 843438
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565843
5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 62033038

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide (CID 19565995) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide is Cc1nn(CCCNC(=O)CCn2ccc([N+](=O)[O-])n2)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is DIWQYALNPCJSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O3/c1-10-11(14)9-19(16-10)6-2-5-15-13(21)4-8-18-7-3-12(17-18)20(22)23/h3,7,9H,2,4-6,8H2,1H3,(H,15,21).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 385.22 g/mol, XLogP of 1.66, 8 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]-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19565995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).