N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide

C21H20IN3O — CID 55620439

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccccc1I
InChIInChI=1S/C21H20IN3O/c22-18-10-5-4-9-16(18)21(26)24-19-11-6-12-20-17(19)13-23-25(20)14-15-7-2-1-3-8-15/h1-5,7-10,13,19H,6,11-12,14H2,(H,24,26)
InChIKeyRHVQFUHQLHPDHF-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.34
Rot. Bonds4

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide (PubChem CID 55620439) has the molecular formula C21H20IN3O and a molecular weight of 457.32 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
PubChem CID55620439
Molecular FormulaC21H20IN3O
Molecular Weight457.32 g/mol
Exact Mass457.07
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccccc1I
InChIInChI=1S/C21H20IN3O/c22-18-10-5-4-9-16(18)21(26)24-19-11-6-12-20-17(19)13-23-25(20)14-15-7-2-1-3-8-15/h1-5,7-10,13,19H,6,11-12,14H2,(H,24,26)
InChIKeyRHVQFUHQLHPDHF-UHFFFAOYSA-N
XLogP4.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
CID 42957312
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
CID 31899002
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-hydroxy-5-methylbenzamide
CID 46416483
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-chloro-1-propan-2-ylpyrazole-4-carboxamide
CID 167848496
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-5-carboxamide
CID 94241603
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide
CID 87007748
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-phenyltetrazole-5-carboxamide
CID 167989084
1-benzyl-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropane-1-carboxamide
CID 167862011

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide (CID 55620439) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide is O=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccccc1I.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide?
The InChIKey is RHVQFUHQLHPDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O/c22-18-10-5-4-9-16(18)21(26)24-19-11-6-12-20-17(19)13-23-25(20)14-15-7-2-1-3-8-15/h1-5,7-10,13,19H,6,11-12,14H2,(H,24,26).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide has a molecular weight of 457.32 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide is sourced from PubChem (CID 55620439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).