5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide

C12H11BrIN3O — CID 54896855

IUPAC5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
SMILESCc1[nH]ncc1CNC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C12H11BrIN3O/c1-7-8(6-16-17-7)5-15-12(18)10-4-9(13)2-3-11(10)14/h2-4,6H,5H2,1H3,(H,15,18)(H,16,17)
InChIKeyOKMDZFVRWIMYOB-UHFFFAOYSA-N
MW420.05 g/mol
LogP3.02
Rot. Bonds3

About 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide

5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide (PubChem CID 54896855) has the molecular formula C12H11BrIN3O and a molecular weight of 420.05 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
PubChem CID54896855
Molecular FormulaC12H11BrIN3O
Molecular Weight420.05 g/mol
Exact Mass418.91
IUPAC Name5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
SMILESCc1[nH]ncc1CNC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C12H11BrIN3O/c1-7-8(6-16-17-7)5-15-12(18)10-4-9(13)2-3-11(10)14/h2-4,6H,5H2,1H3,(H,15,18)(H,16,17)
InChIKeyOKMDZFVRWIMYOB-UHFFFAOYSA-N
XLogP3.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.05
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3,5-diiodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 54896329
2,5-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736020
2,5-dibromo-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 114372171
3-bromo-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 54896384
5-bromo-2-iodo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 113246934
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
5-bromo-2-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 113227424
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 65311338
5-bromo-2-iodo-N-(pyridin-4-ylmethyl)benzamide
CID 47099593
5-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
CID 61021663
2,5-dimethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736054
2,3,4,5,6-pentamethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 61003845

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The IUPAC name of 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide (CID 54896855) is 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide is Cc1[nH]ncc1CNC(=O)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The InChIKey is OKMDZFVRWIMYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3O/c1-7-8(6-16-17-7)5-15-12(18)10-4-9(13)2-3-11(10)14/h2-4,6H,5H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide has a molecular weight of 420.05 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 54896855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).