4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile

C16H20N4O — CID 110010060

IUPAC4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1c(C(C)NCC(C)O)cnn1-c1ccc(C#N)cc1
InChIInChI=1S/C16H20N4O/c1-11(21)9-18-12(2)16-10-19-20(13(16)3)15-6-4-14(8-17)5-7-15/h4-7,10-12,18,21H,9H2,1-3H3
InChIKeyAOJMCQPGVCHWTC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.08
Rot. Bonds5

About 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile

4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile (PubChem CID 110010060) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile
PubChem CID110010060
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1c(C(C)NCC(C)O)cnn1-c1ccc(C#N)cc1
InChIInChI=1S/C16H20N4O/c1-11(21)9-18-12(2)16-10-19-20(13(16)3)15-6-4-14(8-17)5-7-15/h4-7,10-12,18,21H,9H2,1-3H3
InChIKeyAOJMCQPGVCHWTC-UHFFFAOYSA-N
XLogP2.08
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(1S)-1-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 129446448
4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 93270263
4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 110010804
4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 110011078
4-[4-[1-(4-cyclopropyl-2,5-dioxoimidazolidin-1-yl)ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 102563152
N-ethyl-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 61273138
1-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]-N-methylethanamine
CID 107958317
(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 94962216
2-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethylamino]pyridine-3-carbonitrile
CID 42956123
2-[[(1R)-1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]amino]pyridine-3-carbonitrile
CID 38744969
4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile
CID 43671116
(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 94962214

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile (CID 110010060) is 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile is Cc1c(C(C)NCC(C)O)cnn1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The InChIKey is AOJMCQPGVCHWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-11(21)9-18-12(2)16-10-19-20(13(16)3)15-6-4-14(8-17)5-7-15/h4-7,10-12,18,21H,9H2,1-3H3.
What are the key properties of 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile?
4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 110010060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).