2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline

C13H15ClFN3OS — CID 81182994

IUPAC2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline
SMILESCCn1nc(C)c(Cl)c1CS(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H15ClFN3OS/c1-3-18-11(13(14)8(2)17-18)7-20(19)12-6-9(15)4-5-10(12)16/h4-6H,3,7,16H2,1-2H3
InChIKeyRRTNACCBSBVQAH-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.89
Rot. Bonds4

About 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline (PubChem CID 81182994) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline
PubChem CID81182994
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline
SMILESCCn1nc(C)c(Cl)c1CS(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H15ClFN3OS/c1-3-18-11(13(14)8(2)17-18)7-20(19)12-6-9(15)4-5-10(12)16/h4-6H,3,7,16H2,1-2H3
InChIKeyRRTNACCBSBVQAH-UHFFFAOYSA-N
XLogP2.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline?
The IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline (CID 81182994) is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline?
The canonical SMILES for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline is CCn1nc(C)c(Cl)c1CS(=O)c1cc(F)ccc1N.
What is the InChIKey of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline?
The InChIKey is RRTNACCBSBVQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c1-3-18-11(13(14)8(2)17-18)7-20(19)12-6-9(15)4-5-10(12)16/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline?
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline has a molecular weight of 315.80 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline is sourced from PubChem (CID 81182994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).