5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole

C14H16N2O2 — CID 155931586

IUPAC5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole
SMILESCc1ccccc1-c1cc(C2OCCCO2)[nH]n1
InChIInChI=1S/C14H16N2O2/c1-10-5-2-3-6-11(10)12-9-13(16-15-12)14-17-7-4-8-18-14/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,15,16)
InChIKeyDSFXJIYQSFFITK-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.82
Rot. Bonds2

About 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole

5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole (PubChem CID 155931586) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole
PubChem CID155931586
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole
SMILESCc1ccccc1-c1cc(C2OCCCO2)[nH]n1
InChIInChI=1S/C14H16N2O2/c1-10-5-2-3-6-11(10)12-9-13(16-15-12)14-17-7-4-8-18-14/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,15,16)
InChIKeyDSFXJIYQSFFITK-UHFFFAOYSA-N
XLogP2.82
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole?
The IUPAC name of 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole (CID 155931586) is 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole?
The canonical SMILES for 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole is Cc1ccccc1-c1cc(C2OCCCO2)[nH]n1.
What is the InChIKey of 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole?
The InChIKey is DSFXJIYQSFFITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-5-2-3-6-11(10)12-9-13(16-15-12)14-17-7-4-8-18-14/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,15,16).
What are the key properties of 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole?
5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole has a molecular weight of 244.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxan-2-yl)-3-(2-methylphenyl)-1H-pyrazole is sourced from PubChem (CID 155931586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).