4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile

C14H16N4O — CID 79485589

IUPAC4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
SMILESCOCCNCc1cn[nH]c1-c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4O/c1-19-7-6-16-9-13-10-17-18-14(13)12-4-2-11(8-15)3-5-12/h2-5,10,16H,6-7,9H2,1H3,(H,17,18)
InChIKeyZJYDNILAQGOUNJ-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.68
Rot. Bonds6

About 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile

4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile (PubChem CID 79485589) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
PubChem CID79485589
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
SMILESCOCCNCc1cn[nH]c1-c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4O/c1-19-7-6-16-9-13-10-17-18-14(13)12-4-2-11(8-15)3-5-12/h2-5,10,16H,6-7,9H2,1H3,(H,17,18)
InChIKeyZJYDNILAQGOUNJ-UHFFFAOYSA-N
XLogP1.68
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile (CID 79485589) is 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile is COCCNCc1cn[nH]c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is ZJYDNILAQGOUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-19-7-6-16-9-13-10-17-18-14(13)12-4-2-11(8-15)3-5-12/h2-5,10,16H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile?
4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 79485589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).