1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H10F3N3O3S — CID 90775307

IUPAC1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C12H10F3N3O3S/c1-18-9(6-10(17-18)12(13,14)15)11(19)16-7-2-4-8(5-3-7)22(20)21/h2-4,6H,5H2,1H3,(H,16,19)
InChIKeyVQLAQZBTOIIAIL-UHFFFAOYSA-N
MW333.29 g/mol
LogP1.06
Rot. Bonds2

About 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 90775307) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID90775307
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC Name1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C12H10F3N3O3S/c1-18-9(6-10(17-18)12(13,14)15)11(19)16-7-2-4-8(5-3-7)22(20)21/h2-4,6H,5H2,1H3,(H,16,19)
InChIKeyVQLAQZBTOIIAIL-UHFFFAOYSA-N
XLogP1.06
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 90775307) is 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)NC1=CCC(=S(=O)=O)C=C1.
What is the InChIKey of 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VQLAQZBTOIIAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c1-18-9(6-10(17-18)12(13,14)15)11(19)16-7-2-4-8(5-3-7)22(20)21/h2-4,6H,5H2,1H3,(H,16,19).
What are the key properties of 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 333.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 90775307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).