[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate

C15H14ClF3N2O4S — CID 1478821

IUPAC[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClF3N2O4S/c1-9(22)25-7-12-13(15(17,18)19)20-21(2)14(12)26(23,24)8-10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyCPVHFSYMDRHQJD-UHFFFAOYSA-N
MW410.80 g/mol
LogP3.13
Rot. Bonds5

About [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate

[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate (PubChem CID 1478821) has the molecular formula C15H14ClF3N2O4S and a molecular weight of 410.80 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
PubChem CID1478821
Molecular FormulaC15H14ClF3N2O4S
Molecular Weight410.80 g/mol
Exact Mass410.03
IUPAC Name[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClF3N2O4S/c1-9(22)25-7-12-13(15(17,18)19)20-21(2)14(12)26(23,24)8-10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyCPVHFSYMDRHQJD-UHFFFAOYSA-N
XLogP3.13
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl propionate
CID 1478786
[5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate
CID 1478807
[1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate
CID 1475905
[5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate
CID 1478764
[5-[(4-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2773476
[5-[(4-Chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol
CID 20699666
Methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 69411357
(1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl acetate
CID 1475906
[5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate
CID 1475918
[5-(4-Chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate
CID 1475930
[5-(4-Chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate
CID 1478789
[5-[(4-fluorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 2-chloroacetate
CID 1478790

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The IUPAC name of [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate (CID 1478821) is [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate.
What is the SMILES notation for [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The canonical SMILES for [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate is CC(=O)OCc1c(C(F)(F)F)nn(C)c1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The InChIKey is CPVHFSYMDRHQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O4S/c1-9(22)25-7-12-13(15(17,18)19)20-21(2)14(12)26(23,24)8-10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3.
What are the key properties of [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate has a molecular weight of 410.80 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate is sourced from PubChem (CID 1478821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).