5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole

C14H16N2O2 — CID 155932072

IUPAC5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1
InChIInChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)12-9-13(16-15-12)14-17-7-2-8-18-14/h3-6,9,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyLWYFELJSRJFELR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.82
Rot. Bonds2

About 5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole

5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole (PubChem CID 155932072) 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-(4-methylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole
PubChem CID155932072
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1
InChIInChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)12-9-13(16-15-12)14-17-7-2-8-18-14/h3-6,9,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyLWYFELJSRJFELR-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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Related Compounds

5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole
CID 155516159
5-(diethoxymethyl)-3-(4-fluorophenyl)-1H-pyrazole
CID 81174511
3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole
CID 155931745
5-(1,3-dioxolan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole
CID 155932623
5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole
CID 155932702
4-(4-ethylphenyl)-5-(methoxymethyl)-3-methyl-1H-pyrazole
CID 121498919
3-(2,4,5-Trifluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole
CID 59345342
3-(3,4-Difluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole
CID 59345352
5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole
CID 68684839
3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole
CID 81173958
5-(1-ethoxyethenyl)-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 89293655
3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)-1H-pyrazole
CID 89595534

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole?
The IUPAC name of 5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole (CID 155932072) is 5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole?
The canonical SMILES for 5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole is Cc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1.
What is the InChIKey of 5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole?
The InChIKey is LWYFELJSRJFELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)12-9-13(16-15-12)14-17-7-2-8-18-14/h3-6,9,14H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 5-(1,3-dioxan-2-yl)-3-(4-methylphenyl)-1H-pyrazole?
5-(1,3-dioxan-2-yl)-3-(4-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-(4-methylphenyl)-1H-pyrazole is sourced from PubChem (CID 155932072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).