2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile

C17H21N3O — CID 64800919

IUPAC2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile
SMILESCCC(CC)n1ccc(COc2ccc(CC#N)cc2)n1
InChIInChI=1S/C17H21N3O/c1-3-16(4-2)20-12-10-15(19-20)13-21-17-7-5-14(6-8-17)9-11-18/h5-8,10,12,16H,3-4,9,13H2,1-2H3
InChIKeyPLJHXRQRECEHIS-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.89
Rot. Bonds7

About 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile

2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile (PubChem CID 64800919) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile
PubChem CID64800919
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile
SMILESCCC(CC)n1ccc(COc2ccc(CC#N)cc2)n1
InChIInChI=1S/C17H21N3O/c1-3-16(4-2)20-12-10-15(19-20)13-21-17-7-5-14(6-8-17)9-11-18/h5-8,10,12,16H,3-4,9,13H2,1-2H3
InChIKeyPLJHXRQRECEHIS-UHFFFAOYSA-N
XLogP3.89
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide
CID 64801309
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]pyridine
CID 112558733
N-methyl-1-[3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64801948
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429
3-[[4-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772205
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile
CID 43144039
2-[4-[2-[butan-2-yl(ethyl)amino]ethoxy]phenyl]acetonitrile
CID 43289090
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
1-[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 64783982
(1R)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]propan-1-ol
CID 64773103
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
CID 64784959

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile (CID 64800919) is 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile is CCC(CC)n1ccc(COc2ccc(CC#N)cc2)n1.
What is the InChIKey of 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile?
The InChIKey is PLJHXRQRECEHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-16(4-2)20-12-10-15(19-20)13-21-17-7-5-14(6-8-17)9-11-18/h5-8,10,12,16H,3-4,9,13H2,1-2H3.
What are the key properties of 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile?
2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile has a molecular weight of 283.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile is sourced from PubChem (CID 64800919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).