3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide

C12H15BrN6O3 — CID 19567881

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
SMILESCCn1ccc(CNC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)n1
InChIInChI=1S/C12H15BrN6O3/c1-2-17-5-3-9(15-17)7-14-11(20)4-6-18-8-10(13)12(16-18)19(21)22/h3,5,8H,2,4,6-7H2,1H3,(H,14,20)
InChIKeyHBTIHRUTRVRARJ-UHFFFAOYSA-N
MW371.20 g/mol
LogP1.48
Rot. Bonds7

About 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide

3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide (PubChem CID 19567881) has the molecular formula C12H15BrN6O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
PubChem CID19567881
Molecular FormulaC12H15BrN6O3
Molecular Weight371.20 g/mol
Exact Mass370.04
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
SMILESCCn1ccc(CNC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)n1
InChIInChI=1S/C12H15BrN6O3/c1-2-17-5-3-9(15-17)7-14-11(20)4-6-18-8-10(13)12(16-18)19(21)22/h3,5,8H,2,4,6-7H2,1H3,(H,14,20)
InChIKeyHBTIHRUTRVRARJ-UHFFFAOYSA-N
XLogP1.48
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 51.48
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

3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-(4-methylphenyl)propyl]propanamide
CID 19567782
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19529447
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19567901
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 19567852
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
CID 19567739
3-(4-bromo-3-methylpyrazol-1-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19584398
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
N-[(1-ethylpyrazol-3-yl)methyl]-3-phenylpropanamide
CID 19330999
N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567775
N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19567929

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide (CID 19567881) is 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide is CCn1ccc(CNC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)n1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide?
The InChIKey is HBTIHRUTRVRARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O3/c1-2-17-5-3-9(15-17)7-14-11(20)4-6-18-8-10(13)12(16-18)19(21)22/h3,5,8H,2,4,6-7H2,1H3,(H,14,20).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide?
3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide has a molecular weight of 371.20 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide is sourced from PubChem (CID 19567881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).