3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine

C17H14F3N3S — CID 12008568

IUPAC3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine
SMILESNc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C17H14F3N3S/c18-17(19,20)14-15(21)23(13-9-5-2-6-10-13)22-16(14)24-11-12-7-3-1-4-8-12/h1-10H,11,21H2
InChIKeyAVKKHULEDUWOSW-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.77
Rot. Bonds4

About 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine

3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine (PubChem CID 12008568) has the molecular formula C17H14F3N3S and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine
PubChem CID12008568
Molecular FormulaC17H14F3N3S
Molecular Weight349.38 g/mol
Exact Mass349.09
IUPAC Name3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine
SMILESNc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C17H14F3N3S/c18-17(19,20)14-15(21)23(13-9-5-2-6-10-13)22-16(14)24-11-12-7-3-1-4-8-12/h1-10H,11,21H2
InChIKeyAVKKHULEDUWOSW-UHFFFAOYSA-N
XLogP4.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine (CID 12008568) is 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine is Nc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is AVKKHULEDUWOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3S/c18-17(19,20)14-15(21)23(13-9-5-2-6-10-13)22-16(14)24-11-12-7-3-1-4-8-12/h1-10H,11,21H2.
What are the key properties of 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine?
3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 349.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-phenyl-4-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 12008568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).