3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile

C17H19N3O2 — CID 172914763

IUPAC3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
SMILESCOc1cc(C#N)ccc1-c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C17H19N3O2/c1-21-17-8-14(9-18)2-3-16(17)15-10-19-20(12-15)11-13-4-6-22-7-5-13/h2-3,8,10,12-13H,4-7,11H2,1H3
InChIKeyKQHLLHWTSSBDHG-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.86
Rot. Bonds4

About 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile

3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile (PubChem CID 172914763) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
PubChem CID172914763
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
SMILESCOc1cc(C#N)ccc1-c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C17H19N3O2/c1-21-17-8-14(9-18)2-3-16(17)15-10-19-20(12-15)11-13-4-6-22-7-5-13/h2-3,8,10,12-13H,4-7,11H2,1H3
InChIKeyKQHLLHWTSSBDHG-UHFFFAOYSA-N
XLogP2.86
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 170855202
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750
tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172914755
3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172990879
5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 171663204
4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole
CID 79787929
4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile
CID 172914962
2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile
CID 175670329
2-[4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]ethanamine
CID 166637790
3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde
CID 172879828
3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
CID 172990860

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile (CID 172914763) is 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile is COc1cc(C#N)ccc1-c1cnn(CC2CCOCC2)c1.
What is the InChIKey of 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is KQHLLHWTSSBDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-21-17-8-14(9-18)2-3-16(17)15-10-19-20(12-15)11-13-4-6-22-7-5-13/h2-3,8,10,12-13H,4-7,11H2,1H3.
What are the key properties of 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172914763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).