5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline

C11H10BrClFN3O2S — CID 18401354

IUPAC5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline
SMILESCn1nc(-c2cc(N)c(Cl)cc2F)c(Br)c1S(C)(=O)=O
InChIInChI=1S/C11H10BrClFN3O2S/c1-17-11(20(2,18)19)9(12)10(16-17)5-3-8(15)6(13)4-7(5)14/h3-4H,15H2,1-2H3
InChIKeyLYNNVVIMRFAURP-UHFFFAOYSA-N
MW382.64 g/mol
LogP2.63
Rot. Bonds2

About 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline

5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline (PubChem CID 18401354) has the molecular formula C11H10BrClFN3O2S and a molecular weight of 382.64 g/mol. Its IUPAC name is 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline.

Molecular Properties

Compound Name5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline
PubChem CID18401354
Molecular FormulaC11H10BrClFN3O2S
Molecular Weight382.64 g/mol
Exact Mass380.93
IUPAC Name5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline
SMILESCn1nc(-c2cc(N)c(Cl)cc2F)c(Br)c1S(C)(=O)=O
InChIInChI=1S/C11H10BrClFN3O2S/c1-17-11(20(2,18)19)9(12)10(16-17)5-3-8(15)6(13)4-7(5)14/h3-4H,15H2,1-2H3
InChIKeyLYNNVVIMRFAURP-UHFFFAOYSA-N
XLogP2.63
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 52.63
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 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline?
The IUPAC name of 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline (CID 18401354) is 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline.
What is the SMILES notation for 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline?
The canonical SMILES for 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline is Cn1nc(-c2cc(N)c(Cl)cc2F)c(Br)c1S(C)(=O)=O.
What is the InChIKey of 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline?
The InChIKey is LYNNVVIMRFAURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFN3O2S/c1-17-11(20(2,18)19)9(12)10(16-17)5-3-8(15)6(13)4-7(5)14/h3-4H,15H2,1-2H3.
What are the key properties of 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline?
5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline has a molecular weight of 382.64 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline is sourced from PubChem (CID 18401354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).