4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid

C17H20F3N3O2S — CID 102563023

IUPAC4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid
SMILESCSCCC(NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C17H20F3N3O2S/c1-26-7-6-15(16(24)25)21-8-13-9-22-23(11-13)10-12-2-4-14(5-3-12)17(18,19)20/h2-5,9,11,15,21H,6-8,10H2,1H3,(H,24,25)
InChIKeyMGNNDDLVTVUHRQ-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.25
Rot. Bonds9

About 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid

4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid (PubChem CID 102563023) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid
PubChem CID102563023
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid
SMILESCSCCC(NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C17H20F3N3O2S/c1-26-7-6-15(16(24)25)21-8-13-9-22-23(11-13)10-12-2-4-14(5-3-12)17(18,19)20/h2-5,9,11,15,21H,6-8,10H2,1H3,(H,24,25)
InChIKeyMGNNDDLVTVUHRQ-UHFFFAOYSA-N
XLogP3.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid (CID 102563023) is 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid is CSCCC(NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid?
The InChIKey is MGNNDDLVTVUHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-26-7-6-15(16(24)25)21-8-13-9-22-23(11-13)10-12-2-4-14(5-3-12)17(18,19)20/h2-5,9,11,15,21H,6-8,10H2,1H3,(H,24,25).
What are the key properties of 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid?
4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid is sourced from PubChem (CID 102563023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).