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

C18H13F6N3S — CID 12008570

IUPAC3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESNc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6N3S/c19-17(20,21)12-6-8-13(9-7-12)27-15(25)14(18(22,23)24)16(26-27)28-10-11-4-2-1-3-5-11/h1-9H,10,25H2
InChIKeyDGUGHXWKBXVTCC-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.78
Rot. Bonds4

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

3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine (PubChem CID 12008570) has the molecular formula C18H13F6N3S and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine
PubChem CID12008570
Molecular FormulaC18H13F6N3S
Molecular Weight417.38 g/mol
Exact Mass417.07
IUPAC Name3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESNc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6N3S/c19-17(20,21)12-6-8-13(9-7-12)27-15(25)14(18(22,23)24)16(26-27)28-10-11-4-2-1-3-5-11/h1-9H,10,25H2
InChIKeyDGUGHXWKBXVTCC-UHFFFAOYSA-N
XLogP5.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 170653080
5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile
CID 45034657
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562072
2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67912405
3-phenyl-1-[4-(trifluoromethyl)phenyl]indazole
CID 102441291
5-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 81253459
1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42685008
[6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate
CID 175114386
3-benzyl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3539356
(1S)-1-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol
CID 2438814
6-benzylsulfanyl-7-methylpurin-2-amine
CID 166565035
(1S)-1-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoro-1-phenylethanol
CID 2393055

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The IUPAC name of 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine (CID 12008570) is 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine.
What is the SMILES notation for 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The canonical SMILES for 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine is Nc1c(C(F)(F)F)c(SCc2ccccc2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The InChIKey is DGUGHXWKBXVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3S/c19-17(20,21)12-6-8-13(9-7-12)27-15(25)14(18(22,23)24)16(26-27)28-10-11-4-2-1-3-5-11/h1-9H,10,25H2.
What are the key properties of 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine?
3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine has a molecular weight of 417.38 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine is sourced from PubChem (CID 12008570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).