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

C14H12ClF3N2O2S — CID 170874122

IUPAC5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(C2OCCO2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClF3N2O2S/c1-20-12(23-9-4-2-8(15)3-5-9)10(13-21-6-7-22-13)11(19-20)14(16,17)18/h2-5,13H,6-7H2,1H3
InChIKeyCKKYXPGJEHSRNK-UHFFFAOYSA-N
MW364.78 g/mol
LogP4.29
Rot. Bonds3

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

5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 170874122) has the molecular formula C14H12ClF3N2O2S and a molecular weight of 364.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID170874122
Molecular FormulaC14H12ClF3N2O2S
Molecular Weight364.78 g/mol
Exact Mass364.03
IUPAC Name5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(C2OCCO2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClF3N2O2S/c1-20-12(23-9-4-2-8(15)3-5-9)10(13-21-6-7-22-13)11(19-20)14(16,17)18/h2-5,13H,6-7H2,1H3
InChIKeyCKKYXPGJEHSRNK-UHFFFAOYSA-N
XLogP4.29
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 170874122) is 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(C2OCCO2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is CKKYXPGJEHSRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2S/c1-20-12(23-9-4-2-8(15)3-5-9)10(13-21-6-7-22-13)11(19-20)14(16,17)18/h2-5,13H,6-7H2,1H3.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 364.78 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170874122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).