3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile

C15H18N4 — CID 43435446

IUPAC3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCc1c(C(C)NCc2cccc(C#N)c2)cnn1C
InChIInChI=1S/C15H18N4/c1-11(15-10-18-19(3)12(15)2)17-9-14-6-4-5-13(7-14)8-16/h4-7,10-11,17H,9H2,1-3H3
InChIKeyJTIWOOASOBUITG-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.45
Rot. Bonds4

About 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile

3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile (PubChem CID 43435446) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile
PubChem CID43435446
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCc1c(C(C)NCc2cccc(C#N)c2)cnn1C
InChIInChI=1S/C15H18N4/c1-11(15-10-18-19(3)12(15)2)17-9-14-6-4-5-13(7-14)8-16/h4-7,10-11,17H,9H2,1-3H3
InChIKeyJTIWOOASOBUITG-UHFFFAOYSA-N
XLogP2.45
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine
CID 114282803
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
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3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
CID 119111294
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
CID 43433776
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
2-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]phenol
CID 19627463
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
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4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
CID 65347777
1-(1,5-dimethylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)ethanamine
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N-[(2-cyclopropylphenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 79889125

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile (CID 43435446) is 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile is Cc1c(C(C)NCc2cccc(C#N)c2)cnn1C.
What is the InChIKey of 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile?
The InChIKey is JTIWOOASOBUITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-11(15-10-18-19(3)12(15)2)17-9-14-6-4-5-13(7-14)8-16/h4-7,10-11,17H,9H2,1-3H3.
What are the key properties of 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile?
3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 43435446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).