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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Related Compounds

1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 64782151
4-(4-bromopyrazol-1-yl)-2-(trifluoromethyl)benzamide
CID 54910433
4-(3-aminopyrazol-1-yl)-2-(trifluoromethyl)benzamide
CID 61175658
4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 62488305
4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 106669546
1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide
CID 80511607
1-(2-chloro-4-pyridinyl)pyrazole-4-carboxamide
CID 64781605
1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyrazole-4-carboxamide
CID 156852738
1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide
CID 115501371
4-(4-aminopyrazol-1-yl)-2-bromobenzamide
CID 107281218
1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide
CID 64782537
1-[3-(methylaminomethyl)phenyl]pyrazole-4-carboxamide
CID 64782726

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).