2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile

C15H18N4O — CID 103922081

IUPAC2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
SMILESCC(NC(C)c1cn[nH]c1)c1ccc(OCC#N)cc1
InChIInChI=1S/C15H18N4O/c1-11(19-12(2)14-9-17-18-10-14)13-3-5-15(6-4-13)20-8-7-16/h3-6,9-12,19H,8H2,1-2H3,(H,17,18)
InChIKeySZQICFHQSPHVHL-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.72
Rot. Bonds6

About 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile

2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile (PubChem CID 103922081) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
PubChem CID103922081
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
SMILESCC(NC(C)c1cn[nH]c1)c1ccc(OCC#N)cc1
InChIInChI=1S/C15H18N4O/c1-11(19-12(2)14-9-17-18-10-14)13-3-5-15(6-4-13)20-8-7-16/h3-6,9-12,19H,8H2,1-2H3,(H,17,18)
InChIKeySZQICFHQSPHVHL-UHFFFAOYSA-N
XLogP2.72
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
1-[4-(2-methylpropoxy)phenyl]-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
CID 103905160
2-[4-[1-[[(1R)-1-pyridin-2-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81393551
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
CID 64630998
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
CID 60781566
2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile
CID 103271698
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-(4-cyanophenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile (CID 103922081) is 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile is CC(NC(C)c1cn[nH]c1)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile?
The InChIKey is SZQICFHQSPHVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-11(19-12(2)14-9-17-18-10-14)13-3-5-15(6-4-13)20-8-7-16/h3-6,9-12,19H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 103922081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).