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

C13H12ClFN2O2 — CID 155931745

IUPAC3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole
SMILESFc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1Cl
InChIInChI=1S/C13H12ClFN2O2/c14-9-6-8(2-3-10(9)15)11-7-12(17-16-11)13-18-4-1-5-19-13/h2-3,6-7,13H,1,4-5H2,(H,16,17)
InChIKeyLLWLIPHQNOPTDZ-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.30
Rot. Bonds2

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

3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole (PubChem CID 155931745) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole
PubChem CID155931745
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole
SMILESFc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1Cl
InChIInChI=1S/C13H12ClFN2O2/c14-9-6-8(2-3-10(9)15)11-7-12(17-16-11)13-18-4-1-5-19-13/h2-3,6-7,13H,1,4-5H2,(H,16,17)
InChIKeyLLWLIPHQNOPTDZ-UHFFFAOYSA-N
XLogP3.30
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(diethoxymethyl)-3-(4-fluorophenyl)-1H-pyrazole
CID 81174511
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
3-(5-Chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole
CID 59345329
5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole
CID 68684839
3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole
CID 81173958
3-(3-chloro-4-fluorophenyl)-5-(1-ethoxyethyl)-1H-pyrazole
CID 118069368
3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole
CID 118085546
3-(3-chloro-4-fluorophenyl)-5-(1-ethoxypropyl)-1H-pyrazole
CID 144845678
3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole
CID 151841628
[1-(3-chlorophenyl)-2-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]ethyl] formate
CID 174610740
[2-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-chlorophenyl)ethyl] formate
CID 174625198

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole (CID 155931745) is 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole is Fc1ccc(-c2cc(C3OCCCO3)[nH]n2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole?
The InChIKey is LLWLIPHQNOPTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c14-9-6-8(2-3-10(9)15)11-7-12(17-16-11)13-18-4-1-5-19-13/h2-3,6-7,13H,1,4-5H2,(H,16,17).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole?
3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole has a molecular weight of 282.70 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole is sourced from PubChem (CID 155931745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).