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

C18H14ClF3N4O3S — CID 2808259

IUPAC1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N4O3S/c1-11-2-8-14(9-3-11)30(28,29)25-24-17(27)15-10-23-26(16(15)18(20,21)22)13-6-4-12(19)5-7-13/h2-10,25H,1H3,(H,24,27)
InChIKeyGXDPHMHVRPLJLK-UHFFFAOYSA-N
MW458.85 g/mol
LogP3.48
Rot. Bonds5

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

1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 2808259) has the molecular formula C18H14ClF3N4O3S and a molecular weight of 458.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID2808259
Molecular FormulaC18H14ClF3N4O3S
Molecular Weight458.85 g/mol
Exact Mass458.04
IUPAC Name1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N4O3S/c1-11-2-8-14(9-3-11)30(28,29)25-24-17(27)15-10-23-26(16(15)18(20,21)22)13-6-4-12(19)5-7-13/h2-10,25H,1H3,(H,24,27)
InChIKeyGXDPHMHVRPLJLK-UHFFFAOYSA-N
XLogP3.48
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.48
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 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 2808259) is 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is GXDPHMHVRPLJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3S/c1-11-2-8-14(9-3-11)30(28,29)25-24-17(27)15-10-23-26(16(15)18(20,21)22)13-6-4-12(19)5-7-13/h2-10,25H,1H3,(H,24,27).
What are the key properties of 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 458.85 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 2808259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).