5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine

C12H13F2N3S — CID 66015291

IUPAC5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)c(Sc2cc(F)ccc2F)c1N
InChIInChI=1S/C12H13F2N3S/c1-3-9-11(15)12(17(2)16-9)18-10-6-7(13)4-5-8(10)14/h4-6H,3,15H2,1-2H3
InChIKeyDTCWKMNQMWZZQU-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.99
Rot. Bonds3

About 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine

5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine (PubChem CID 66015291) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine
PubChem CID66015291
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)c(Sc2cc(F)ccc2F)c1N
InChIInChI=1S/C12H13F2N3S/c1-3-9-11(15)12(17(2)16-9)18-10-6-7(13)4-5-8(10)14/h4-6H,3,15H2,1-2H3
InChIKeyDTCWKMNQMWZZQU-UHFFFAOYSA-N
XLogP2.99
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine?
The IUPAC name of 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine (CID 66015291) is 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine.
What is the SMILES notation for 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine?
The canonical SMILES for 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine is CCc1nn(C)c(Sc2cc(F)ccc2F)c1N.
What is the InChIKey of 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine?
The InChIKey is DTCWKMNQMWZZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-3-9-11(15)12(17(2)16-9)18-10-6-7(13)4-5-8(10)14/h4-6H,3,15H2,1-2H3.
What are the key properties of 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine?
5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine has a molecular weight of 269.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)sulfanyl-3-ethyl-1-methylpyrazol-4-amine is sourced from PubChem (CID 66015291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).