3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile

C12H21N5O — CID 54988819

IUPAC3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(O)Cn1cc(N)cn1
InChIInChI=1S/C12H21N5O/c1-3-16(6-10(2)4-13)8-12(18)9-17-7-11(14)5-15-17/h5,7,10,12,18H,3,6,8-9,14H2,1-2H3
InChIKeyPYUZPRMNTNDFMW-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.31
Rot. Bonds7

About 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile

3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 54988819) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile
PubChem CID54988819
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(O)Cn1cc(N)cn1
InChIInChI=1S/C12H21N5O/c1-3-16(6-10(2)4-13)8-12(18)9-17-7-11(14)5-15-17/h5,7,10,12,18H,3,6,8-9,14H2,1-2H3
InChIKeyPYUZPRMNTNDFMW-UHFFFAOYSA-N
XLogP0.31
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile (CID 54988819) is 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)CC(O)Cn1cc(N)cn1.
What is the InChIKey of 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is PYUZPRMNTNDFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-3-16(6-10(2)4-13)8-12(18)9-17-7-11(14)5-15-17/h5,7,10,12,18H,3,6,8-9,14H2,1-2H3.
What are the key properties of 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile?
3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 251.33 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 54988819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).