2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile

C13H14N4O — CID 43776610

IUPAC2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
SMILESCn1cc(NCc2ccc(OCC#N)cc2)cn1
InChIInChI=1S/C13H14N4O/c1-17-10-12(9-16-17)15-8-11-2-4-13(5-3-11)18-7-6-14/h2-5,9-10,15H,7-8H2,1H3
InChIKeyNNESGWZPSPMKBS-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.93
Rot. Bonds5

About 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile

2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile (PubChem CID 43776610) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
PubChem CID43776610
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
SMILESCn1cc(NCc2ccc(OCC#N)cc2)cn1
InChIInChI=1S/C13H14N4O/c1-17-10-12(9-16-17)15-8-11-2-4-13(5-3-11)18-7-6-14/h2-5,9-10,15H,7-8H2,1H3
InChIKeyNNESGWZPSPMKBS-UHFFFAOYSA-N
XLogP1.93
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazol-4-amine
CID 43534816
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961
2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
CID 66399036
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
N-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-4-amine;hydrochloride
CID 126966280
3-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 19627574
2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43762348
1-ethyl-N-[(4-propoxyphenyl)methyl]pyrazol-4-amine
CID 43543347
N-[(4-methoxy-3-methylphenyl)methyl]-1-methylpyrazol-4-amine
CID 43776698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile (CID 43776610) is 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile is Cn1cc(NCc2ccc(OCC#N)cc2)cn1.
What is the InChIKey of 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is NNESGWZPSPMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17-10-12(9-16-17)15-8-11-2-4-13(5-3-11)18-7-6-14/h2-5,9-10,15H,7-8H2,1H3.
What are the key properties of 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile?
2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43776610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).