N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide

C7H8BrN3O2 — CID 166663471

IUPACN-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide
SMILESCn1nc(Br)cc1NC(=O)CC=O
InChIInChI=1S/C7H8BrN3O2/c1-11-6(4-5(8)10-11)9-7(13)2-3-12/h3-4H,2H2,1H3,(H,9,13)
InChIKeyNVCLOCQPTINCMR-UHFFFAOYSA-N
MW246.06 g/mol
LogP0.71
Rot. Bonds3

About N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide

N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide (PubChem CID 166663471) has the molecular formula C7H8BrN3O2 and a molecular weight of 246.06 g/mol. Its IUPAC name is N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide
PubChem CID166663471
Molecular FormulaC7H8BrN3O2
Molecular Weight246.06 g/mol
Exact Mass244.98
IUPAC NameN-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide
SMILESCn1nc(Br)cc1NC(=O)CC=O
InChIInChI=1S/C7H8BrN3O2/c1-11-6(4-5(8)10-11)9-7(13)2-3-12/h3-4H,2H2,1H3,(H,9,13)
InChIKeyNVCLOCQPTINCMR-UHFFFAOYSA-N
XLogP0.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-ethyl-1-methylpyrazole-5-carboxamide
CID 131153893
N-(2,5-dimethylpyrazol-3-yl)-2-(ethylamino)acetamide
CID 60703413
N-(4-bromophenyl)-3-oxopropanamide
CID 175023149
N-(5-bromo-1-methylpyrazol-3-yl)-2-methylsulfanylacetamide
CID 130615823
2-bromo-N-(1,5-dimethylpyrazol-3-yl)acetamide
CID 130496766
N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-methoxyacetamide
CID 134797788
N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-4-(methylamino)butanamide
CID 119822884
5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid
CID 118322164
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butanamide
CID 134798763
2-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethoxy]acetic acid
CID 2811788
N-(1-methyl-3-phenylpyrazol-5-yl)-2-thiophen-2-ylacetamide
CID 155909949
methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate
CID 165490410

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide?
The IUPAC name of N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide (CID 166663471) is N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide.
What is the SMILES notation for N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide?
The canonical SMILES for N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide is Cn1nc(Br)cc1NC(=O)CC=O.
What is the InChIKey of N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide?
The InChIKey is NVCLOCQPTINCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O2/c1-11-6(4-5(8)10-11)9-7(13)2-3-12/h3-4H,2H2,1H3,(H,9,13).
What are the key properties of N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide?
N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide has a molecular weight of 246.06 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-methylpyrazol-5-yl)-3-oxopropanamide is sourced from PubChem (CID 166663471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).