5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile

C12H12N4O — CID 55040844

IUPAC5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
SMILESCn1cc(COc2ccc(N)cc2C#N)cn1
InChIInChI=1S/C12H12N4O/c1-16-7-9(6-15-16)8-17-12-3-2-11(14)4-10(12)5-13/h2-4,6-7H,8,14H2,1H3
InChIKeyXJRDYCGWOUZPFP-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.45
Rot. Bonds3

About 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile

5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile (PubChem CID 55040844) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
PubChem CID55040844
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
SMILESCn1cc(COc2ccc(N)cc2C#N)cn1
InChIInChI=1S/C12H12N4O/c1-16-7-9(6-15-16)8-17-12-3-2-11(14)4-10(12)5-13/h2-4,6-7H,8,14H2,1H3
InChIKeyXJRDYCGWOUZPFP-UHFFFAOYSA-N
XLogP1.45
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19626971
5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
CID 65499926
5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19627126
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824
3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 62126907
1-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 60881865
1-[5-methyl-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 60890187
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile?
The IUPAC name of 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile (CID 55040844) is 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile?
The canonical SMILES for 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile is Cn1cc(COc2ccc(N)cc2C#N)cn1.
What is the InChIKey of 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile?
The InChIKey is XJRDYCGWOUZPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16-7-9(6-15-16)8-17-12-3-2-11(14)4-10(12)5-13/h2-4,6-7H,8,14H2,1H3.
What are the key properties of 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile?
5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 55040844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).