[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate

C22H18F3N5O4S — CID 54296174

IUPAC[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3C(F)(F)F)c(C)nn2C)cc1
InChIInChI=1S/C22H18F3N5O4S/c1-13-4-7-16(8-5-13)35(32,33)34-21-19(14(2)28-29(21)3)20(31)17-9-6-15(30-12-26-11-27-30)10-18(17)22(23,24)25/h4-12H,1-3H3
InChIKeySAYIWCHECLRJRM-UHFFFAOYSA-N
MW505.48 g/mol
LogP3.64
Rot. Bonds6

About [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate

[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 54296174) has the molecular formula C22H18F3N5O4S and a molecular weight of 505.48 g/mol. Its IUPAC name is [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID54296174
Molecular FormulaC22H18F3N5O4S
Molecular Weight505.48 g/mol
Exact Mass505.10
IUPAC Name[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3C(F)(F)F)c(C)nn2C)cc1
InChIInChI=1S/C22H18F3N5O4S/c1-13-4-7-16(8-5-13)35(32,33)34-21-19(14(2)28-29(21)3)20(31)17-9-6-15(30-12-26-11-27-30)10-18(17)22(23,24)25/h4-12H,1-3H3
InChIKeySAYIWCHECLRJRM-UHFFFAOYSA-N
XLogP3.64
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate (CID 54296174) is [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3C(F)(F)F)c(C)nn2C)cc1.
What is the InChIKey of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is SAYIWCHECLRJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4S/c1-13-4-7-16(8-5-13)35(32,33)34-21-19(14(2)28-29(21)3)20(31)17-9-6-15(30-12-26-11-27-30)10-18(17)22(23,24)25/h4-12H,1-3H3.
What are the key properties of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 505.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54296174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).