N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide

C12H12IN3O — CID 63997812

IUPACN-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn[nH]c2C)cc1I
InChIInChI=1S/C12H12IN3O/c1-7-3-4-9(5-11(7)13)15-12(17)10-6-14-16-8(10)2/h3-6H,1-2H3,(H,14,16)(H,15,17)
InChIKeyWIVOQPPSPAJHLZ-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.88
Rot. Bonds2

About N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide

N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 63997812) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID63997812
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC NameN-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn[nH]c2C)cc1I
InChIInChI=1S/C12H12IN3O/c1-7-3-4-9(5-11(7)13)15-12(17)10-6-14-16-8(10)2/h3-6H,1-2H3,(H,14,16)(H,15,17)
InChIKeyWIVOQPPSPAJHLZ-UHFFFAOYSA-N
XLogP2.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.88
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-(3,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 60757426
N-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 60757361
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 24648594
5-methyl-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1H-pyrazole-4-carboxamide
CID 63998435
N-(6-fluoro-3-pyridinyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 103789931
4-chloro-N-(3-iodo-4-methylphenyl)-6-methylpyridine-3-carboxamide
CID 81226857
N-(2-acetylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63998634
N-(4-ethylsulfonylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63998428
5-methyl-N-[4-(propylaminomethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 106910350
N-(4-ethyl-3-nitrophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 61068685
5-chloro-N-(3-iodo-4-methylphenyl)pyridine-2-carboxamide
CID 113238388
N-(2,5-dichloro-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 104727965

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide (CID 63997812) is N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide is Cc1ccc(NC(=O)c2cn[nH]c2C)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is WIVOQPPSPAJHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-7-3-4-9(5-11(7)13)15-12(17)10-6-14-16-8(10)2/h3-6H,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 341.15 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 63997812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).