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

C17H13F4N3S — CID 12008569

IUPAC3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine
SMILESNc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C17H13F4N3S/c18-12-6-8-13(9-7-12)24-15(22)14(17(19,20)21)16(23-24)25-10-11-4-2-1-3-5-11/h1-9H,10,22H2
InChIKeyOTXYVMPYVKZMBX-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.90
Rot. Bonds4

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

3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine (PubChem CID 12008569) has the molecular formula C17H13F4N3S and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine
PubChem CID12008569
Molecular FormulaC17H13F4N3S
Molecular Weight367.37 g/mol
Exact Mass367.08
IUPAC Name3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine
SMILESNc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C17H13F4N3S/c18-12-6-8-13(9-7-12)24-15(22)14(17(19,20)21)16(23-24)25-10-11-4-2-1-3-5-11/h1-9H,10,22H2
InChIKeyOTXYVMPYVKZMBX-UHFFFAOYSA-N
XLogP4.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine (CID 12008569) is 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine is Nc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is OTXYVMPYVKZMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3S/c18-12-6-8-13(9-7-12)24-15(22)14(17(19,20)21)16(23-24)25-10-11-4-2-1-3-5-11/h1-9H,10,22H2.
What are the key properties of 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine?
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 367.37 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-fluorophenyl)-4-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 12008569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).