N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

C12H11BrIN3O — CID 113366812

IUPACN-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)Nc1cc(Br)ccc1I
InChIInChI=1S/C12H11BrIN3O/c1-6-11(7(2)17-16-6)12(18)15-10-5-8(13)3-4-9(10)14/h3-5H,1-2H3,(H,15,18)(H,16,17)
InChIKeyVCHBYNREOXJDQJ-UHFFFAOYSA-N
MW420.05 g/mol
LogP3.65
Rot. Bonds2

About N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 113366812) has the molecular formula C12H11BrIN3O and a molecular weight of 420.05 g/mol. Its IUPAC name is N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID113366812
Molecular FormulaC12H11BrIN3O
Molecular Weight420.05 g/mol
Exact Mass418.91
IUPAC NameN-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)Nc1cc(Br)ccc1I
InChIInChI=1S/C12H11BrIN3O/c1-6-11(7(2)17-16-6)12(18)15-10-5-8(13)3-4-9(10)14/h3-5H,1-2H3,(H,15,18)(H,16,17)
InChIKeyVCHBYNREOXJDQJ-UHFFFAOYSA-N
XLogP3.65
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.05
LogP ≤ 53.65
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

N-(2-bromo-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 82766572
N-(2-bromo-4-sulfamoylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61260502
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582476
N-(5-bromo-2-iodophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 113247217
N-(2-fluoro-3-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 113352500
methyl N-(5-bromo-2-iodophenyl)carbamate
CID 130159713
N-(5-bromonaphthalen-2-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 146021959
methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-4-methylbenzoate
CID 60934285
3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 63111891
methyl 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbenzoate
CID 61260356
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582921
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881484

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide (CID 113366812) is N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)Nc1cc(Br)ccc1I.
What is the InChIKey of N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is VCHBYNREOXJDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3O/c1-6-11(7(2)17-16-6)12(18)15-10-5-8(13)3-4-9(10)14/h3-5H,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide?
N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 420.05 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 113366812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).