N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

C17H12ClF3N4O3S — CID 2809641

IUPACN'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O3S/c18-11-6-8-12(9-7-11)25-15(17(19,20)21)14(10-22-25)16(26)23-24-29(27,28)13-4-2-1-3-5-13/h1-10,24H,(H,23,26)
InChIKeyLPLUEZAOKCTJCM-UHFFFAOYSA-N
MW444.82 g/mol
LogP3.17
Rot. Bonds5

About N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 2809641) has the molecular formula C17H12ClF3N4O3S and a molecular weight of 444.82 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID2809641
Molecular FormulaC17H12ClF3N4O3S
Molecular Weight444.82 g/mol
Exact Mass444.03
IUPAC NameN'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O3S/c18-11-6-8-12(9-7-11)25-15(17(19,20)21)14(10-22-25)16(26)23-24-29(27,28)13-4-2-1-3-5-13/h1-10,24H,(H,23,26)
InChIKeyLPLUEZAOKCTJCM-UHFFFAOYSA-N
XLogP3.17
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 2809641) is N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is O=C(NNS(=O)(=O)c1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is LPLUEZAOKCTJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3S/c18-11-6-8-12(9-7-11)25-15(17(19,20)21)14(10-22-25)16(26)23-24-29(27,28)13-4-2-1-3-5-13/h1-10,24H,(H,23,26).
What are the key properties of N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 444.82 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 2809641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).