5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole

C23H20F3N4O4S- — CID 71269612

IUPAC5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole
SMILESCCn1nc(-c2cccc(C3(N(CC(F)(F)F)S(=O)[O-])COC3)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N4O4S/c1-2-29-21(34-19-8-6-16(12-27)7-9-19)11-20(28-29)17-4-3-5-18(10-17)22(14-33-15-22)30(35(31)32)13-23(24,25)26/h3-11H,2,13-15H2,1H3,(H,31,32)/p-1
InChIKeySKOJWYLCXSJCJN-UHFFFAOYSA-M
MW505.50 g/mol
LogP4.12
Rot. Bonds8

About 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole

5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole (PubChem CID 71269612) has the molecular formula C23H20F3N4O4S- and a molecular weight of 505.50 g/mol. Its IUPAC name is 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole.

Molecular Properties

Compound Name5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole
PubChem CID71269612
Molecular FormulaC23H20F3N4O4S-
Molecular Weight505.50 g/mol
Exact Mass505.12
IUPAC Name5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole
SMILESCCn1nc(-c2cccc(C3(N(CC(F)(F)F)S(=O)[O-])COC3)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N4O4S/c1-2-29-21(34-19-8-6-16(12-27)7-9-19)11-20(28-29)17-4-3-5-18(10-17)22(14-33-15-22)30(35(31)32)13-23(24,25)26/h3-11H,2,13-15H2,1H3,(H,31,32)/p-1
InChIKeySKOJWYLCXSJCJN-UHFFFAOYSA-M
XLogP4.12
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole?
The IUPAC name of 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole (CID 71269612) is 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole.
What is the SMILES notation for 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole?
The canonical SMILES for 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole is CCn1nc(-c2cccc(C3(N(CC(F)(F)F)S(=O)[O-])COC3)c2)cc1Oc1ccc(C#N)cc1.
What is the InChIKey of 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole?
The InChIKey is SKOJWYLCXSJCJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21F3N4O4S/c1-2-29-21(34-19-8-6-16(12-27)7-9-19)11-20(28-29)17-4-3-5-18(10-17)22(14-33-15-22)30(35(31)32)13-23(24,25)26/h3-11H,2,13-15H2,1H3,(H,31,32)/p-1.
What are the key properties of 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole?
5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole has a molecular weight of 505.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenoxy)-1-ethyl-3-[3-[3-[sulfinato(2,2,2-trifluoroethyl)amino]oxetan-3-yl]phenyl]pyrazole is sourced from PubChem (CID 71269612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).