2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline

C12H14FN3OS — CID 63600026

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline
SMILESCOc1cc(Sc2cc(C)nn2C)c(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7-4-12(16(2)15-7)18-11-6-10(17-3)8(13)5-9(11)14/h4-6H,14H2,1-3H3
InChIKeyCIMIRUXDUGKMBX-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.61
Rot. Bonds3

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline (PubChem CID 63600026) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline
PubChem CID63600026
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline
SMILESCOc1cc(Sc2cc(C)nn2C)c(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7-4-12(16(2)15-7)18-11-6-10(17-3)8(13)5-9(11)14/h4-6H,14H2,1-3H3
InChIKeyCIMIRUXDUGKMBX-UHFFFAOYSA-N
XLogP2.61
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline (CID 63600026) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline is COc1cc(Sc2cc(C)nn2C)c(N)cc1F.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline?
The InChIKey is CIMIRUXDUGKMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-7-4-12(16(2)15-7)18-11-6-10(17-3)8(13)5-9(11)14/h4-6H,14H2,1-3H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline has a molecular weight of 267.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline is sourced from PubChem (CID 63600026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).