5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole

C21H22N2O3 — CID 90314902

IUPAC5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole
SMILESc1cc(-c2ccc(Oc3ccc(OCC4CCCCO4)cc3)cc2)[nH]n1
InChIInChI=1S/C21H22N2O3/c1-2-14-24-20(3-1)15-25-17-8-10-19(11-9-17)26-18-6-4-16(5-7-18)21-12-13-22-23-21/h4-13,20H,1-3,14-15H2,(H,22,23)
InChIKeyIYSXYLNSSGSJGJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.82
Rot. Bonds6

About 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole

5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole (PubChem CID 90314902) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole
PubChem CID90314902
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole
SMILESc1cc(-c2ccc(Oc3ccc(OCC4CCCCO4)cc3)cc2)[nH]n1
InChIInChI=1S/C21H22N2O3/c1-2-14-24-20(3-1)15-25-17-8-10-19(11-9-17)26-18-6-4-16(5-7-18)21-12-13-22-23-21/h4-13,20H,1-3,14-15H2,(H,22,23)
InChIKeyIYSXYLNSSGSJGJ-UHFFFAOYSA-N
XLogP4.82
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[4-[4-(oxan-2-ylmethoxy)phenyl]phenoxy]pyrazin-2-one
CID 138039169
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
4-(oxolan-2-ylmethoxy)-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 91641650
3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
CID 54853488
[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]methanamine
CID 43174548
2-[(4-benzylphenoxy)methyl]oxane
CID 173143012
2-[(4-iodophenoxy)methyl]oxolane
CID 60644314
2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
CID 43422058
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
4-[4-(oxetan-2-ylmethoxy)phenyl]phenol
CID 22482668
5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 54850823

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole?
The IUPAC name of 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole (CID 90314902) is 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole?
The canonical SMILES for 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole is c1cc(-c2ccc(Oc3ccc(OCC4CCCCO4)cc3)cc2)[nH]n1.
What is the InChIKey of 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole?
The InChIKey is IYSXYLNSSGSJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-14-24-20(3-1)15-25-17-8-10-19(11-9-17)26-18-6-4-16(5-7-18)21-12-13-22-23-21/h4-13,20H,1-3,14-15H2,(H,22,23).
What are the key properties of 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole?
5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole has a molecular weight of 350.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole is sourced from PubChem (CID 90314902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).