[4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine

C15H14F2N4OS — CID 166362506

IUPAC[4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine
SMILESCn1ncc(SCc2coc(-c3ccc(F)c(F)c3)n2)c1CN
InChIInChI=1S/C15H14F2N4OS/c1-21-13(5-18)14(6-19-21)23-8-10-7-22-15(20-10)9-2-3-11(16)12(17)4-9/h2-4,6-7H,5,8,18H2,1H3
InChIKeyXRWHJZFINLIZCU-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.10
Rot. Bonds5

About [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine

[4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine (PubChem CID 166362506) has the molecular formula C15H14F2N4OS and a molecular weight of 336.37 g/mol. Its IUPAC name is [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine
PubChem CID166362506
Molecular FormulaC15H14F2N4OS
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name[4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine
SMILESCn1ncc(SCc2coc(-c3ccc(F)c(F)c3)n2)c1CN
InChIInChI=1S/C15H14F2N4OS/c1-21-13(5-18)14(6-19-21)23-8-10-7-22-15(20-10)9-2-3-11(16)12(17)4-9/h2-4,6-7H,5,8,18H2,1H3
InChIKeyXRWHJZFINLIZCU-UHFFFAOYSA-N
XLogP3.10
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine?
The IUPAC name of [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine (CID 166362506) is [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine.
What is the SMILES notation for [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine?
The canonical SMILES for [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine is Cn1ncc(SCc2coc(-c3ccc(F)c(F)c3)n2)c1CN.
What is the InChIKey of [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine?
The InChIKey is XRWHJZFINLIZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4OS/c1-21-13(5-18)14(6-19-21)23-8-10-7-22-15(20-10)9-2-3-11(16)12(17)4-9/h2-4,6-7H,5,8,18H2,1H3.
What are the key properties of [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine?
[4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine has a molecular weight of 336.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-methylpyrazol-5-yl]methanamine is sourced from PubChem (CID 166362506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).