2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline

C14H17BrClN3S — CID 79528676

IUPAC2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline
SMILESCCc1nn(CC)c(CSc2cc(Cl)ccc2N)c1Br
InChIInChI=1S/C14H17BrClN3S/c1-3-11-14(15)12(19(4-2)18-11)8-20-13-7-9(16)5-6-10(13)17/h5-7H,3-4,8,17H2,1-2H3
InChIKeyLMATVDIKOKNRNF-UHFFFAOYSA-N
MW374.74 g/mol
LogP4.76
Rot. Bonds5

About 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline (PubChem CID 79528676) has the molecular formula C14H17BrClN3S and a molecular weight of 374.74 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline
PubChem CID79528676
Molecular FormulaC14H17BrClN3S
Molecular Weight374.74 g/mol
Exact Mass373.00
IUPAC Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline
SMILESCCc1nn(CC)c(CSc2cc(Cl)ccc2N)c1Br
InChIInChI=1S/C14H17BrClN3S/c1-3-11-14(15)12(19(4-2)18-11)8-20-13-7-9(16)5-6-10(13)17/h5-7H,3-4,8,17H2,1-2H3
InChIKeyLMATVDIKOKNRNF-UHFFFAOYSA-N
XLogP4.76
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 54.76
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-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline?
The IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline (CID 79528676) is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline.
What is the SMILES notation for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline?
The canonical SMILES for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline is CCc1nn(CC)c(CSc2cc(Cl)ccc2N)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline?
The InChIKey is LMATVDIKOKNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3S/c1-3-11-14(15)12(19(4-2)18-11)8-20-13-7-9(16)5-6-10(13)17/h5-7H,3-4,8,17H2,1-2H3.
What are the key properties of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline?
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline has a molecular weight of 374.74 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline is sourced from PubChem (CID 79528676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).