2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide

C18H16IN3O — CID 95744832

IUPAC2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CCc2ccccc2)c1)c1ccccc1I
InChIInChI=1S/C18H16IN3O/c19-17-9-5-4-8-16(17)18(23)21-15-12-20-22(13-15)11-10-14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,21,23)
InChIKeyDFZXWAGIOQPRHK-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.98
Rot. Bonds5

About 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide

2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide (PubChem CID 95744832) has the molecular formula C18H16IN3O and a molecular weight of 417.25 g/mol. Its IUPAC name is 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
PubChem CID95744832
Molecular FormulaC18H16IN3O
Molecular Weight417.25 g/mol
Exact Mass417.03
IUPAC Name2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CCc2ccccc2)c1)c1ccccc1I
InChIInChI=1S/C18H16IN3O/c19-17-9-5-4-8-16(17)18(23)21-15-12-20-22(13-15)11-10-14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,21,23)
InChIKeyDFZXWAGIOQPRHK-UHFFFAOYSA-N
XLogP3.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.98
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

2-iodo-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410901
2-chloro-4,5-difluoro-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
CID 95744761
3-phenyl-N-[1-(2-phenylethyl)pyrazol-4-yl]propanamide
CID 95744744
2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340670
N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide
CID 55983138
4-bromo-1-methyl-N-[1-(2-phenylethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 95744528
2-chloro-6-fluoro-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
CID 95744763
N-[1-(2-phenylethyl)pyrazol-4-yl]cyclopentanecarboxamide
CID 95744788
2-(4-methoxyphenyl)-N-[1-(2-phenylethyl)pyrazol-4-yl]acetamide
CID 95744739
2-(4-methylphenoxy)-N-[1-(2-phenylethyl)pyrazol-4-yl]acetamide
CID 95744497
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide
CID 19282707
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide (CID 95744832) is 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(CCc2ccccc2)c1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide?
The InChIKey is DFZXWAGIOQPRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O/c19-17-9-5-4-8-16(17)18(23)21-15-12-20-22(13-15)11-10-14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,21,23).
What are the key properties of 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide?
2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide has a molecular weight of 417.25 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 95744832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).