(2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile

C11H18N4O — CID 164632364

IUPAC(2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile
SMILESCOCCn1cc(CNC[C@H](C)C#N)cn1
InChIInChI=1S/C11H18N4O/c1-10(5-12)6-13-7-11-8-14-15(9-11)3-4-16-2/h8-10,13H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyONLDANHTQDGSNP-SNVBAGLBSA-N
MW222.29 g/mol
LogP0.78
Rot. Bonds7

About (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile

(2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile (PubChem CID 164632364) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile
PubChem CID164632364
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile
SMILESCOCCn1cc(CNC[C@H](C)C#N)cn1
InChIInChI=1S/C11H18N4O/c1-10(5-12)6-13-7-11-8-14-15(9-11)3-4-16-2/h8-10,13H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyONLDANHTQDGSNP-SNVBAGLBSA-N
XLogP0.78
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]ethan-1-amine
CID 62729330
[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
CID 42281904
[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methanamine
CID 62729144
2-{[(1-Methyl-1H-pyrazol-4-YL)methyl]-amino}ethanol dihydrochloride
CID 46737003
(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride
CID 165994202
3-[(1-Methylpyrazol-4-yl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile
CID 75402151
N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]amine
CID 25218861
3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 53575449
1-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-2-amine
CID 53607175
N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 54962235
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
CID 55110452
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 55110591

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile (CID 164632364) is (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile is COCCn1cc(CNC[C@H](C)C#N)cn1.
What is the InChIKey of (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile?
The InChIKey is ONLDANHTQDGSNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N4O/c1-10(5-12)6-13-7-11-8-14-15(9-11)3-4-16-2/h8-10,13H,3-4,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile?
(2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile has a molecular weight of 222.29 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 164632364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).