3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole

C16H20N2O — CID 23656792

IUPAC3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole
SMILESCCc1ccc(-c2cc(C3CCOCC3)[nH]n2)cc1
InChIInChI=1S/C16H20N2O/c1-2-12-3-5-13(6-4-12)15-11-16(18-17-15)14-7-9-19-10-8-14/h3-6,11,14H,2,7-10H2,1H3,(H,17,18)
InChIKeyIXYWLFYUXCLNLO-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.53
Rot. Bonds3

About 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole

3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole (PubChem CID 23656792) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole
PubChem CID23656792
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole
SMILESCCc1ccc(-c2cc(C3CCOCC3)[nH]n2)cc1
InChIInChI=1S/C16H20N2O/c1-2-12-3-5-13(6-4-12)15-11-16(18-17-15)14-7-9-19-10-8-14/h3-6,11,14H,2,7-10H2,1H3,(H,17,18)
InChIKeyIXYWLFYUXCLNLO-UHFFFAOYSA-N
XLogP3.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole?
The IUPAC name of 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole (CID 23656792) is 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole.
What is the SMILES notation for 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole?
The canonical SMILES for 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole is CCc1ccc(-c2cc(C3CCOCC3)[nH]n2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole?
The InChIKey is IXYWLFYUXCLNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-12-3-5-13(6-4-12)15-11-16(18-17-15)14-7-9-19-10-8-14/h3-6,11,14H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole?
3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole has a molecular weight of 256.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-(oxan-4-yl)-1H-pyrazole is sourced from PubChem (CID 23656792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).