3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide

C12H18BrN5O3 — CID 19567852

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
SMILESCN1CCC(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)CC1
InChIInChI=1S/C12H18BrN5O3/c1-16-5-2-9(3-6-16)14-11(19)4-7-17-8-10(13)12(15-17)18(20)21/h8-9H,2-7H2,1H3,(H,14,19)
InChIKeyKBGKTKMTWQTYBQ-UHFFFAOYSA-N
MW360.21 g/mol
LogP1.15
Rot. Bonds5

About 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide

3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide (PubChem CID 19567852) has the molecular formula C12H18BrN5O3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
PubChem CID19567852
Molecular FormulaC12H18BrN5O3
Molecular Weight360.21 g/mol
Exact Mass359.06
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
SMILESCN1CCC(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)CC1
InChIInChI=1S/C12H18BrN5O3/c1-16-5-2-9(3-6-16)14-11(19)4-7-17-8-10(13)12(15-17)18(20)21/h8-9H,2-7H2,1H3,(H,14,19)
InChIKeyKBGKTKMTWQTYBQ-UHFFFAOYSA-N
XLogP1.15
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567775
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
N-cyclopentyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539729
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide
CID 19529994
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 47061724
3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
CID 19567881
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
CID 19567739
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-(4-methylphenyl)propyl]propanamide
CID 19567782
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19567947
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide (CID 19567852) is 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide is CN1CCC(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)CC1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is KBGKTKMTWQTYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O3/c1-16-5-2-9(3-6-16)14-11(19)4-7-17-8-10(13)12(15-17)18(20)21/h8-9H,2-7H2,1H3,(H,14,19).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide?
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 360.21 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 19567852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).