1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C12H9F3N4OS — CID 64781403

IUPAC1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2ccc(C(N)=S)c(C(F)(F)F)c2)c1
InChIInChI=1S/C12H9F3N4OS/c13-12(14,15)9-3-7(1-2-8(9)11(17)21)19-5-6(4-18-19)10(16)20/h1-5H,(H2,16,20)(H2,17,21)
InChIKeyKRFBJVNLVMUHON-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.62
Rot. Bonds3

About 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 64781403) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID64781403
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2ccc(C(N)=S)c(C(F)(F)F)c2)c1
InChIInChI=1S/C12H9F3N4OS/c13-12(14,15)9-3-7(1-2-8(9)11(17)21)19-5-6(4-18-19)10(16)20/h1-5H,(H2,16,20)(H2,17,21)
InChIKeyKRFBJVNLVMUHON-UHFFFAOYSA-N
XLogP1.62
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.62
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-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 64781403) is 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is NC(=O)c1cnn(-c2ccc(C(N)=S)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is KRFBJVNLVMUHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c13-12(14,15)9-3-7(1-2-8(9)11(17)21)19-5-6(4-18-19)10(16)20/h1-5H,(H2,16,20)(H2,17,21).
What are the key properties of 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 314.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 64781403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).