2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide

C11H8I3N3O — CID 63404576

IUPAC2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccn[nH]1)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H8I3N3O/c12-6-3-8(10(14)9(13)4-6)11(18)15-5-7-1-2-16-17-7/h1-4H,5H2,(H,15,18)(H,16,17)
InChIKeyKFNLBLQTPCWSHA-UHFFFAOYSA-N
MW578.92 g/mol
LogP3.15
Rot. Bonds3

About 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide

2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide (PubChem CID 63404576) has the molecular formula C11H8I3N3O and a molecular weight of 578.92 g/mol. Its IUPAC name is 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide
PubChem CID63404576
Molecular FormulaC11H8I3N3O
Molecular Weight578.92 g/mol
Exact Mass578.78
IUPAC Name2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccn[nH]1)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H8I3N3O/c12-6-3-8(10(14)9(13)4-6)11(18)15-5-7-1-2-16-17-7/h1-4H,5H2,(H,15,18)(H,16,17)
InChIKeyKFNLBLQTPCWSHA-UHFFFAOYSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.92
LogP ≤ 53.15
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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Related Compounds

4-iodo-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 47204233
2,3-dihydroxy-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 114344962
2-amino-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61285252
4-methyl-N-(1H-pyrazol-5-ylmethyl)thiophene-3-carboxamide
CID 79777719
2-methyl-N-(1H-pyrazol-5-ylmethyl)furan-3-carboxamide
CID 47285848
2,6-dihydroxy-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 113346790
1-hydroxy-N-(1H-pyrazol-5-ylmethyl)naphthalene-2-carboxamide
CID 60975854
2,3,5-triiodobenzohydrazide
CID 15515243
2,3,5-triiodo-N-propylbenzamide
CID 54149296
N-(1H-pyrazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 60975279
2-oxo-N-(1H-pyrazol-5-ylmethyl)-1H-pyridine-4-carboxamide
CID 103764061
3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 114011349

Frequently Asked Questions

What is the IUPAC name of 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide?
The IUPAC name of 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide (CID 63404576) is 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide?
The canonical SMILES for 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide is O=C(NCc1ccn[nH]1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide?
The InChIKey is KFNLBLQTPCWSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8I3N3O/c12-6-3-8(10(14)9(13)4-6)11(18)15-5-7-1-2-16-17-7/h1-4H,5H2,(H,15,18)(H,16,17).
What are the key properties of 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide?
2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide has a molecular weight of 578.92 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triiodo-N-(1H-pyrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 63404576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).