3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile

C14H17N5 — CID 86303224

IUPAC3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
SMILESCN(CCN)Cc1cn[nH]c1-c1cccc(C#N)c1
InChIInChI=1S/C14H17N5/c1-19(6-5-15)10-13-9-17-18-14(13)12-4-2-3-11(7-12)8-16/h2-4,7,9H,5-6,10,15H2,1H3,(H,17,18)
InChIKeyFFRWAKOCXYZATN-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.34
Rot. Bonds5

About 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile

3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile (PubChem CID 86303224) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
PubChem CID86303224
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
SMILESCN(CCN)Cc1cn[nH]c1-c1cccc(C#N)c1
InChIInChI=1S/C14H17N5/c1-19(6-5-15)10-13-9-17-18-14(13)12-4-2-3-11(7-12)8-16/h2-4,7,9H,5-6,10,15H2,1H3,(H,17,18)
InChIKeyFFRWAKOCXYZATN-UHFFFAOYSA-N
XLogP1.34
TPSA81.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile (CID 86303224) is 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile is CN(CCN)Cc1cn[nH]c1-c1cccc(C#N)c1.
What is the InChIKey of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is FFRWAKOCXYZATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-19(6-5-15)10-13-9-17-18-14(13)12-4-2-3-11(7-12)8-16/h2-4,7,9H,5-6,10,15H2,1H3,(H,17,18).
What are the key properties of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?
3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 86303224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).