2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile

C13H14N4O — CID 61286262

IUPAC2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNCc2ccn[nH]2)c1
InChIInChI=1S/C13H14N4O/c14-5-7-18-13-3-1-2-11(8-13)9-15-10-12-4-6-16-17-12/h1-4,6,8,15H,7,9-10H2,(H,16,17)
InChIKeyQZIKQXSOVACGEC-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.60
Rot. Bonds6

About 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile

2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile (PubChem CID 61286262) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile
PubChem CID61286262
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNCc2ccn[nH]2)c1
InChIInChI=1S/C13H14N4O/c14-5-7-18-13-3-1-2-11(8-13)9-15-10-12-4-6-16-17-12/h1-4,6,8,15H,7,9-10H2,(H,16,17)
InChIKeyQZIKQXSOVACGEC-UHFFFAOYSA-N
XLogP1.60
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
1-naphthalen-2-yl-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285657
2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
CID 114183107
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methanol;hydrochloride
CID 115615868
2-[3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106370104
2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 54895420
2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile
CID 43790594
1-(1H-pyrazol-5-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285482
1-(6-methoxynaphthalen-2-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285857
2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
CID 115625315
2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 103005192

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile (CID 61286262) is 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNCc2ccn[nH]2)c1.
What is the InChIKey of 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is QZIKQXSOVACGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-5-7-18-13-3-1-2-11(8-13)9-15-10-12-4-6-16-17-12/h1-4,6,8,15H,7,9-10H2,(H,16,17).
What are the key properties of 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile?
2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 61286262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).