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

C12H11F3N4S — CID 63758455

IUPAC1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2cc(F)c(F)c(F)c2)c1C(N)=S
InChIInChI=1S/C12H11F3N4S/c1-5-9(11(16)20)12(19(2)18-5)17-6-3-7(13)10(15)8(14)4-6/h3-4,17H,1-2H3,(H2,16,20)
InChIKeyHPCSPFCQXYRMNE-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.52
Rot. Bonds3

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

1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide (PubChem CID 63758455) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide
PubChem CID63758455
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2cc(F)c(F)c(F)c2)c1C(N)=S
InChIInChI=1S/C12H11F3N4S/c1-5-9(11(16)20)12(19(2)18-5)17-6-3-7(13)10(15)8(14)4-6/h3-4,17H,1-2H3,(H2,16,20)
InChIKeyHPCSPFCQXYRMNE-UHFFFAOYSA-N
XLogP2.52
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide (CID 63758455) is 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide is Cc1nn(C)c(Nc2cc(F)c(F)c(F)c2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide?
The InChIKey is HPCSPFCQXYRMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-5-9(11(16)20)12(19(2)18-5)17-6-3-7(13)10(15)8(14)4-6/h3-4,17H,1-2H3,(H2,16,20).
What are the key properties of 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide has a molecular weight of 300.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide is sourced from PubChem (CID 63758455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).