N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide

C9H13BrClN3O — CID 19329976

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
SMILESCc1nn(CCCNC(=O)CCl)cc1Br
InChIInChI=1S/C9H13BrClN3O/c1-7-8(10)6-14(13-7)4-2-3-12-9(15)5-11/h6H,2-5H2,1H3,(H,12,15)
InChIKeyWXUSWNVMVHQQRL-UHFFFAOYSA-N
MW294.58 g/mol
LogP1.70
Rot. Bonds5

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide (PubChem CID 19329976) has the molecular formula C9H13BrClN3O and a molecular weight of 294.58 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
PubChem CID19329976
Molecular FormulaC9H13BrClN3O
Molecular Weight294.58 g/mol
Exact Mass292.99
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
SMILESCc1nn(CCCNC(=O)CCl)cc1Br
InChIInChI=1S/C9H13BrClN3O/c1-7-8(10)6-14(13-7)4-2-3-12-9(15)5-11/h6H,2-5H2,1H3,(H,12,15)
InChIKeyWXUSWNVMVHQQRL-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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-ethylbutanamide
CID 19329804
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(4-chlorophenyl)urea
CID 19334044
2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485622
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylpyrazole-5-carboxamide
CID 19475156
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 19329993
4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500308
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565995
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
CID 19329823
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
CID 19328234
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylpyrazole-3-carboxamide
CID 19475447

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide (CID 19329976) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide is Cc1nn(CCCNC(=O)CCl)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide?
The InChIKey is WXUSWNVMVHQQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O/c1-7-8(10)6-14(13-7)4-2-3-12-9(15)5-11/h6H,2-5H2,1H3,(H,12,15).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide has a molecular weight of 294.58 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide is sourced from PubChem (CID 19329976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).