1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide

C9H13F3N4S — CID 63757415

IUPAC1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C9H13F3N4S/c1-5-6(7(13)17)8(16(2)15-5)14-4-3-9(10,11)12/h14H,3-4H2,1-2H3,(H2,13,17)
InChIKeyYVDIUULYLNNOTN-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.73
Rot. Bonds4

About 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide (PubChem CID 63757415) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide
PubChem CID63757415
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC Name1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C9H13F3N4S/c1-5-6(7(13)17)8(16(2)15-5)14-4-3-9(10,11)12/h14H,3-4H2,1-2H3,(H2,13,17)
InChIKeyYVDIUULYLNNOTN-UHFFFAOYSA-N
XLogP1.73
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
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-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide (CID 63757415) is 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NCCC(F)(F)F)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide?
The InChIKey is YVDIUULYLNNOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S/c1-5-6(7(13)17)8(16(2)15-5)14-4-3-9(10,11)12/h14H,3-4H2,1-2H3,(H2,13,17).
What are the key properties of 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide has a molecular weight of 266.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3,3,3-trifluoropropylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 63757415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).