2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone

C11H13ClF3N3OS — CID 659687

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCSCC1
InChIInChI=1S/C11H13ClF3N3OS/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-2-4-20-5-3-17/h2-6H2,1H3
InChIKeyGLULGXUSTQDORS-UHFFFAOYSA-N
MW327.76 g/mol
LogP2.44
Rot. Bonds2

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 659687) has the molecular formula C11H13ClF3N3OS and a molecular weight of 327.76 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone
PubChem CID659687
Molecular FormulaC11H13ClF3N3OS
Molecular Weight327.76 g/mol
Exact Mass327.04
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCSCC1
InChIInChI=1S/C11H13ClF3N3OS/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-2-4-20-5-3-17/h2-6H2,1H3
InChIKeyGLULGXUSTQDORS-UHFFFAOYSA-N
XLogP2.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone (CID 659687) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCSCC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is GLULGXUSTQDORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3OS/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-2-4-20-5-3-17/h2-6H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 327.76 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 659687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).