2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile

C15H18N4O2 — CID 82873099

IUPAC2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
SMILESCn1ccc(CNCC(O)COc2ccccc2C#N)n1
InChIInChI=1S/C15H18N4O2/c1-19-7-6-13(18-19)9-17-10-14(20)11-21-15-5-3-2-4-12(15)8-16/h2-7,14,17,20H,9-11H2,1H3
InChIKeyCVPQSBSRYUCCFR-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.82
Rot. Bonds7

About 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile

2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile (PubChem CID 82873099) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
PubChem CID82873099
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
SMILESCn1ccc(CNCC(O)COc2ccccc2C#N)n1
InChIInChI=1S/C15H18N4O2/c1-19-7-6-13(18-19)9-17-10-14(20)11-21-15-5-3-2-4-12(15)8-16/h2-7,14,17,20H,9-11H2,1H3
InChIKeyCVPQSBSRYUCCFR-UHFFFAOYSA-N
XLogP0.82
TPSA83.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dimethylphenoxy)-3-[(1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 82873087
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
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2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile
CID 106399300
2-[2-hydroxy-3-(1,2-oxazol-5-ylmethylamino)propoxy]benzonitrile
CID 106417937
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile
CID 139021072
2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile
CID 83019129
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile (CID 82873099) is 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile is Cn1ccc(CNCC(O)COc2ccccc2C#N)n1.
What is the InChIKey of 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile?
The InChIKey is CVPQSBSRYUCCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-19-7-6-13(18-19)9-17-10-14(20)11-21-15-5-3-2-4-12(15)8-16/h2-7,14,17,20H,9-11H2,1H3.
What are the key properties of 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile?
2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile is sourced from PubChem (CID 82873099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).