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

C13H13FN2O2 — CID 155932702

IUPAC5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole
SMILESFc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1
InChIInChI=1S/C13H13FN2O2/c14-10-4-2-9(3-5-10)11-8-12(16-15-11)13-17-6-1-7-18-13/h2-5,8,13H,1,6-7H2,(H,15,16)
InChIKeyNOIKFVPGFZTDCN-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.65
Rot. Bonds2

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

5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole (PubChem CID 155932702) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole
PubChem CID155932702
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole
SMILESFc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1
InChIInChI=1S/C13H13FN2O2/c14-10-4-2-9(3-5-10)11-8-12(16-15-11)13-17-6-1-7-18-13/h2-5,8,13H,1,6-7H2,(H,15,16)
InChIKeyNOIKFVPGFZTDCN-UHFFFAOYSA-N
XLogP2.65
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.65
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
(3-(4-fluorophenyl)-1H-pyrazol-5-yl)methanol
CID 49756939
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanediol
CID 56992501
3-(Dimethoxymethyl)-7-[(4-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[3,4-d]pyrazole
CID 57644007
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
[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methanol
CID 65717007
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanol
CID 65719181
[3-(2-fluorophenyl)-5-(methoxymethyl)-1H-pyrazol-4-yl]methanol
CID 67167969

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole?
The IUPAC name of 5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole (CID 155932702) is 5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole?
The canonical SMILES for 5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole is Fc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1.
What is the InChIKey of 5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole?
The InChIKey is NOIKFVPGFZTDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-10-4-2-9(3-5-10)11-8-12(16-15-11)13-17-6-1-7-18-13/h2-5,8,13H,1,6-7H2,(H,15,16).
What are the key properties of 5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole?
5-(1,3-dioxan-2-yl)-3-(4-fluorophenyl)-1H-pyrazole has a molecular weight of 248.26 g/mol, XLogP of 2.65, 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-fluorophenyl)-1H-pyrazole is sourced from PubChem (CID 155932702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).