N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide

C12H10I3N3O — CID 43546752

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C12H10I3N3O/c1-5-11(6(2)18-17-5)16-12(19)8-3-7(13)4-9(14)10(8)15/h3-4H,1-2H3,(H,16,19)(H,17,18)
InChIKeyHUQICPRUVKGJDL-UHFFFAOYSA-N
MW592.94 g/mol
LogP4.09
Rot. Bonds2

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide (PubChem CID 43546752) has the molecular formula C12H10I3N3O and a molecular weight of 592.94 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide
PubChem CID43546752
Molecular FormulaC12H10I3N3O
Molecular Weight592.94 g/mol
Exact Mass592.80
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C12H10I3N3O/c1-5-11(6(2)18-17-5)16-12(19)8-3-7(13)4-9(14)10(8)15/h3-4H,1-2H3,(H,16,19)(H,17,18)
InChIKeyHUQICPRUVKGJDL-UHFFFAOYSA-N
XLogP4.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide (CID 43546752) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide is Cc1n[nH]c(C)c1NC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide?
The InChIKey is HUQICPRUVKGJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10I3N3O/c1-5-11(6(2)18-17-5)16-12(19)8-3-7(13)4-9(14)10(8)15/h3-4H,1-2H3,(H,16,19)(H,17,18).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide has a molecular weight of 592.94 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3,5-triiodobenzamide is sourced from PubChem (CID 43546752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).