2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C8H9ClF3N3S — CID 103368960

IUPAC2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCc1nn(CC(C(N)=S)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H9ClF3N3S/c1-4-6(9)3-15(14-4)2-5(7(13)16)8(10,11)12/h3,5H,2H2,1H3,(H2,13,16)
InChIKeyLKWJRCGCWRKFAN-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.31
Rot. Bonds3

About 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368960) has the molecular formula C8H9ClF3N3S and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368960
Molecular FormulaC8H9ClF3N3S
Molecular Weight271.70 g/mol
Exact Mass271.02
IUPAC Name2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCc1nn(CC(C(N)=S)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H9ClF3N3S/c1-4-6(9)3-15(14-4)2-5(7(13)16)8(10,11)12/h3,5H,2H2,1H3,(H2,13,16)
InChIKeyLKWJRCGCWRKFAN-UHFFFAOYSA-N
XLogP2.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368960) is 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide is Cc1nn(CC(C(N)=S)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is LKWJRCGCWRKFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3S/c1-4-6(9)3-15(14-4)2-5(7(13)16)8(10,11)12/h3,5H,2H2,1H3,(H2,13,16).
What are the key properties of 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 271.70 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).