3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile

C13H13IN4O — CID 102999353

IUPAC3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
SMILESCn1nccc1CCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C13H13IN4O/c1-18-10(2-4-17-18)3-5-19-13-11(14)6-9(8-15)7-12(13)16/h2,4,6-7H,3,5,16H2,1H3
InChIKeyZOLCOEYSMRUYIZ-UHFFFAOYSA-N
MW368.18 g/mol
LogP2.10
Rot. Bonds4

About 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile

3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile (PubChem CID 102999353) has the molecular formula C13H13IN4O and a molecular weight of 368.18 g/mol. Its IUPAC name is 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
PubChem CID102999353
Molecular FormulaC13H13IN4O
Molecular Weight368.18 g/mol
Exact Mass368.01
IUPAC Name3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
SMILESCn1nccc1CCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C13H13IN4O/c1-18-10(2-4-17-18)3-5-19-13-11(14)6-9(8-15)7-12(13)16/h2,4,6-7H,3,5,16H2,1H3
InChIKeyZOLCOEYSMRUYIZ-UHFFFAOYSA-N
XLogP2.10
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 103002570
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 107663250
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
CID 103408891
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
CID 63950297
3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
CID 106721677
3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile
CID 62940265
5-[2-(2,5-dimethylphenoxy)ethyl]-1-methylpyrazole
CID 103016135

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile?
The IUPAC name of 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile (CID 102999353) is 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile is Cn1nccc1CCOc1c(N)cc(C#N)cc1I.
What is the InChIKey of 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile?
The InChIKey is ZOLCOEYSMRUYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O/c1-18-10(2-4-17-18)3-5-19-13-11(14)6-9(8-15)7-12(13)16/h2,4,6-7H,3,5,16H2,1H3.
What are the key properties of 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile?
3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile has a molecular weight of 368.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile is sourced from PubChem (CID 102999353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).