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

C14H15BrIN3O — CID 19328234

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
SMILESCc1nn(CCCNC(=O)c2ccccc2I)cc1Br
InChIInChI=1S/C14H15BrIN3O/c1-10-12(15)9-19(18-10)8-4-7-17-14(20)11-5-2-3-6-13(11)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
InChIKeyCABCGXGOGGJLQR-UHFFFAOYSA-N
MW448.10 g/mol
LogP3.38
Rot. Bonds5

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

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide (PubChem CID 19328234) has the molecular formula C14H15BrIN3O and a molecular weight of 448.10 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
PubChem CID19328234
Molecular FormulaC14H15BrIN3O
Molecular Weight448.10 g/mol
Exact Mass446.94
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
SMILESCc1nn(CCCNC(=O)c2ccccc2I)cc1Br
InChIInChI=1S/C14H15BrIN3O/c1-10-12(15)9-19(18-10)8-4-7-17-14(20)11-5-2-3-6-13(11)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
InChIKeyCABCGXGOGGJLQR-UHFFFAOYSA-N
XLogP3.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.10
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 19329993
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(4-chlorobenzoyl)benzamide
CID 19329951
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19329942
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
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]-2-chloroacetamide
CID 19329976
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylpyrazole-3-carboxamide
CID 19475447
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511608
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]-3,5-dinitrobenzamide
CID 19329823
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-phenylcyclopropane-1-carboxamide
CID 19329964

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide (CID 19328234) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide is Cc1nn(CCCNC(=O)c2ccccc2I)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide?
The InChIKey is CABCGXGOGGJLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrIN3O/c1-10-12(15)9-19(18-10)8-4-7-17-14(20)11-5-2-3-6-13(11)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide has a molecular weight of 448.10 g/mol, XLogP of 3.38, 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-iodobenzamide is sourced from PubChem (CID 19328234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).