2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide

C14H9ClF3N5OS — CID 4873431

IUPAC2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
SMILESNNC(=O)c1csc(-n2nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)n1
InChIInChI=1S/C14H9ClF3N5OS/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)23(22-9)13-20-10(6-25-13)12(24)21-19/h1-6H,19H2,(H,21,24)
InChIKeyQLWKIMPOVBOMLE-UHFFFAOYSA-N
MW387.77 g/mol
LogP3.27
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide

2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide (PubChem CID 4873431) has the molecular formula C14H9ClF3N5OS and a molecular weight of 387.77 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
PubChem CID4873431
Molecular FormulaC14H9ClF3N5OS
Molecular Weight387.77 g/mol
Exact Mass387.02
IUPAC Name2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
SMILESNNC(=O)c1csc(-n2nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)n1
InChIInChI=1S/C14H9ClF3N5OS/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)23(22-9)13-20-10(6-25-13)12(24)21-19/h1-6H,19H2,(H,21,24)
InChIKeyQLWKIMPOVBOMLE-UHFFFAOYSA-N
XLogP3.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide (CID 4873431) is 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide is NNC(=O)c1csc(-n2nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is QLWKIMPOVBOMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N5OS/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)23(22-9)13-20-10(6-25-13)12(24)21-19/h1-6H,19H2,(H,21,24).
What are the key properties of 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide?
2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 387.77 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 4873431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).