N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide

C11H7ClF3N3S — CID 146507055

IUPACN-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESFC(F)(F)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H7ClF3N3S/c12-7-1-3-8(4-2-7)16-10(19)18-6-5-9(17-18)11(13,14)15/h1-6H,(H,16,19)
InChIKeySBCUPUSBTHXELQ-UHFFFAOYSA-N
MW305.71 g/mol
LogP3.80
Rot. Bonds1

About N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide

N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide (PubChem CID 146507055) has the molecular formula C11H7ClF3N3S and a molecular weight of 305.71 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide
PubChem CID146507055
Molecular FormulaC11H7ClF3N3S
Molecular Weight305.71 g/mol
Exact Mass305.00
IUPAC NameN-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESFC(F)(F)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H7ClF3N3S/c12-7-1-3-8(4-2-7)16-10(19)18-6-5-9(17-18)11(13,14)15/h1-6H,(H,16,19)
InChIKeySBCUPUSBTHXELQ-UHFFFAOYSA-N
XLogP3.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide (CID 146507055) is N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide is FC(F)(F)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The InChIKey is SBCUPUSBTHXELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3S/c12-7-1-3-8(4-2-7)16-10(19)18-6-5-9(17-18)11(13,14)15/h1-6H,(H,16,19).
What are the key properties of N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide?
N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide has a molecular weight of 305.71 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 146507055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).