2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine

C18H24F3N3S — CID 170887777

IUPAC2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine
SMILESCn1nc(C(F)(F)F)c(CCN)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H24F3N3S/c1-17(2,3)13-7-5-12(6-8-13)11-25-16-14(9-10-22)15(18(19,20)21)23-24(16)4/h5-8H,9-11,22H2,1-4H3
InChIKeyTUTQYZVGLPBIAQ-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.53
Rot. Bonds5

About 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine

2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine (PubChem CID 170887777) has the molecular formula C18H24F3N3S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine
PubChem CID170887777
Molecular FormulaC18H24F3N3S
Molecular Weight371.47 g/mol
Exact Mass371.16
IUPAC Name2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine
SMILESCn1nc(C(F)(F)F)c(CCN)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H24F3N3S/c1-17(2,3)13-7-5-12(6-8-13)11-25-16-14(9-10-22)15(18(19,20)21)23-24(16)4/h5-8H,9-11,22H2,1-4H3
InChIKeyTUTQYZVGLPBIAQ-UHFFFAOYSA-N
XLogP4.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 170872038
(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
CID 170872259
2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]ethanamine
CID 114792481
(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
CID 63758578
2-[1-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine
CID 98018921
[1-methyl-5-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 82482177
2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294693
3-tert-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35520319
2-(3-tert-butyl-2-methylindazol-6-yl)ethanamine
CID 105490205
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine
CID 63806798
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47124411

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine?
The IUPAC name of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine (CID 170887777) is 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine is Cn1nc(C(F)(F)F)c(CCN)c1SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine?
The InChIKey is TUTQYZVGLPBIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3S/c1-17(2,3)13-7-5-12(6-8-13)11-25-16-14(9-10-22)15(18(19,20)21)23-24(16)4/h5-8H,9-11,22H2,1-4H3.
What are the key properties of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine?
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine has a molecular weight of 371.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine is sourced from PubChem (CID 170887777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).