2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline

C12H13ClFN3O2S — CID 81182929

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline
SMILESCc1nn(C)c(CS(=O)(=O)c2cc(F)ccc2N)c1Cl
InChIInChI=1S/C12H13ClFN3O2S/c1-7-12(13)10(17(2)16-7)6-20(18,19)11-5-8(14)3-4-9(11)15/h3-5H,6,15H2,1-2H3
InChIKeyXSDCBCYVCJXXGM-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.08
Rot. Bonds3

About 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline (PubChem CID 81182929) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline
PubChem CID81182929
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline
SMILESCc1nn(C)c(CS(=O)(=O)c2cc(F)ccc2N)c1Cl
InChIInChI=1S/C12H13ClFN3O2S/c1-7-12(13)10(17(2)16-7)6-20(18,19)11-5-8(14)3-4-9(11)15/h3-5H,6,15H2,1-2H3
InChIKeyXSDCBCYVCJXXGM-UHFFFAOYSA-N
XLogP2.08
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.08
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-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline (CID 81182929) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline is Cc1nn(C)c(CS(=O)(=O)c2cc(F)ccc2N)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline?
The InChIKey is XSDCBCYVCJXXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c1-7-12(13)10(17(2)16-7)6-20(18,19)11-5-8(14)3-4-9(11)15/h3-5H,6,15H2,1-2H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline has a molecular weight of 317.77 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline is sourced from PubChem (CID 81182929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).