Products for Research Use Only
RegisterLogin

Vaniliprole

CAT: 0926-VFA76797-03Size: 25 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0926-VFA76797-03Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
145767-97-1
Smiles
COC1=C (C=CC (=C1) C=NC2=C (C (=NN2C3=C (C=C (C=C3Cl) C (F) (F) F) Cl) C#N) SC (F) (F) F) O
Molecular Formula
C20H10Cl2F6N4O2S
Molecular Weight
555.3 g/mol
Controlled
No

Chemical Information

Vaniliprole
CAS Number145767-97-1
PubChem CID135564977
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
Molecular FormulaC20H10Cl2F6N4O2S
Molecular Weight555.3
XLogP7.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity801
SMILES
COC1=C(C=CC(=C1)/C=N/C2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SC(F)(F)F)O
InChI
InChI=1S/C20H10Cl2F6N4O2S/c1-34-15-4-9(2-3-14(15)33)8-30-18-17(35-20(26,27)28)13(7-29)31-32(18)16-11(21)5-10(6-12(16)22)19(23,24)25/h2-6,8,33H,1H3/b30-8+
InChIKey
LWWDYSLFWMWORA-BEJOPBHTSA-N
Chemical Structure
2D Structure
2D structure of Vaniliprole
CAS: 145767-97-1
CID: 135564977
Formula: C20H10Cl2F6N4O2S
MW: 555.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.3
XLogP37.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass553.9805711
Monoisotopic Mass553.9805711
Topological Polar Surface Area109 Ų
Heavy Atom Count35
Formal Charge0
Complexity801
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Popular Products