2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile

C15H18N4O — CID 43768806

IUPAC2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
SMILESCc1nn(C)c(C)c1NCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N4O/c1-11-15(12(2)19(3)18-11)17-10-13-5-4-6-14(9-13)20-8-7-16/h4-6,9,17H,8,10H2,1-3H3
InChIKeyGREJGFMCKGIEAN-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.55
Rot. Bonds5

About 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile

2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile (PubChem CID 43768806) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
PubChem CID43768806
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
SMILESCc1nn(C)c(C)c1NCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N4O/c1-11-15(12(2)19(3)18-11)17-10-13-5-4-6-14(9-13)20-8-7-16/h4-6,9,17H,8,10H2,1-3H3
InChIKeyGREJGFMCKGIEAN-UHFFFAOYSA-N
XLogP2.55
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664321
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 54895420
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
CID 115625315
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile (CID 43768806) is 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile is Cc1nn(C)c(C)c1NCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is GREJGFMCKGIEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-11-15(12(2)19(3)18-11)17-10-13-5-4-6-14(9-13)20-8-7-16/h4-6,9,17H,8,10H2,1-3H3.
What are the key properties of 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile?
2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43768806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).