1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide

C9H12F3N3OS — CID 66277617

IUPAC1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(OC(C)C(F)(F)F)c1C(N)=S
InChIInChI=1S/C9H12F3N3OS/c1-4-6(7(13)17)8(15(3)14-4)16-5(2)9(10,11)12/h5H,1-3H3,(H2,13,17)
InChIKeyUAQVGENZIYXBHJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.69
Rot. Bonds3

About 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide

1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide (PubChem CID 66277617) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide
PubChem CID66277617
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(OC(C)C(F)(F)F)c1C(N)=S
InChIInChI=1S/C9H12F3N3OS/c1-4-6(7(13)17)8(15(3)14-4)16-5(2)9(10,11)12/h5H,1-3H3,(H2,13,17)
InChIKeyUAQVGENZIYXBHJ-UHFFFAOYSA-N
XLogP1.69
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide (CID 66277617) is 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide is Cc1nn(C)c(OC(C)C(F)(F)F)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide?
The InChIKey is UAQVGENZIYXBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-4-6(7(13)17)8(15(3)14-4)16-5(2)9(10,11)12/h5H,1-3H3,(H2,13,17).
What are the key properties of 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide has a molecular weight of 267.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide is sourced from PubChem (CID 66277617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).