5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole

C14H12ClF3N2O3 — CID 170874153

IUPAC5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(C2OCCO2)c1Oc1cccc(Cl)c1
InChIInChI=1S/C14H12ClF3N2O3/c1-20-12(23-9-4-2-3-8(15)7-9)10(13-21-5-6-22-13)11(19-20)14(16,17)18/h2-4,7,13H,5-6H2,1H3
InChIKeyQJOVTWGYVRDRPA-UHFFFAOYSA-N
MW348.71 g/mol
LogP3.93
Rot. Bonds3

About 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole

5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 170874153) has the molecular formula C14H12ClF3N2O3 and a molecular weight of 348.71 g/mol. Its IUPAC name is 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID170874153
Molecular FormulaC14H12ClF3N2O3
Molecular Weight348.71 g/mol
Exact Mass348.05
IUPAC Name5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(C2OCCO2)c1Oc1cccc(Cl)c1
InChIInChI=1S/C14H12ClF3N2O3/c1-20-12(23-9-4-2-3-8(15)7-9)10(13-21-5-6-22-13)11(19-20)14(16,17)18/h2-4,7,13H,5-6H2,1H3
InChIKeyQJOVTWGYVRDRPA-UHFFFAOYSA-N
XLogP3.93
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 170874153) is 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(C2OCCO2)c1Oc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is QJOVTWGYVRDRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O3/c1-20-12(23-9-4-2-3-8(15)7-9)10(13-21-5-6-22-13)11(19-20)14(16,17)18/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 348.71 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170874153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).