2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile

C14H14N4O — CID 106936147

IUPAC2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile
SMILESC=Cn1cc(CNc2cccc(OCC#N)c2)cn1
InChIInChI=1S/C14H14N4O/c1-2-18-11-12(10-17-18)9-16-13-4-3-5-14(8-13)19-7-6-15/h2-5,8,10-11,16H,1,7,9H2
InChIKeyKCAHPBDRCVHVDU-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.50
Rot. Bonds6

About 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile

2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile (PubChem CID 106936147) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile
PubChem CID106936147
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile
SMILESC=Cn1cc(CNc2cccc(OCC#N)c2)cn1
InChIInChI=1S/C14H14N4O/c1-2-18-11-12(10-17-18)9-16-13-4-3-5-14(8-13)19-7-6-15/h2-5,8,10-11,16H,1,7,9H2
InChIKeyKCAHPBDRCVHVDU-UHFFFAOYSA-N
XLogP2.50
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106936031
2-[3-(1,3-thiazol-5-ylmethylamino)phenoxy]acetonitrile
CID 62760732
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
N-[(1-ethenylpyrazol-4-yl)methyl]quinolin-6-amine
CID 106936812
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile
CID 104881388
N-[(1-ethenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 106936294
2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
CID 54976517
2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
CID 62749072

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile (CID 106936147) is 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile is C=Cn1cc(CNc2cccc(OCC#N)c2)cn1.
What is the InChIKey of 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile?
The InChIKey is KCAHPBDRCVHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-2-18-11-12(10-17-18)9-16-13-4-3-5-14(8-13)19-7-6-15/h2-5,8,10-11,16H,1,7,9H2.
What are the key properties of 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile?
2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 106936147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).