2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline

C15H20ClN3S — CID 79142466

IUPAC2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline
SMILESCCc1nn(CC)c(CSc2cc(C)ccc2N)c1Cl
InChIInChI=1S/C15H20ClN3S/c1-4-12-15(16)13(19(5-2)18-12)9-20-14-8-10(3)6-7-11(14)17/h6-8H,4-5,9,17H2,1-3H3
InChIKeyCZSSGFVNYBEHBN-UHFFFAOYSA-N
MW309.87 g/mol
LogP4.30
Rot. Bonds5

About 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline

2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline (PubChem CID 79142466) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline
PubChem CID79142466
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline
SMILESCCc1nn(CC)c(CSc2cc(C)ccc2N)c1Cl
InChIInChI=1S/C15H20ClN3S/c1-4-12-15(16)13(19(5-2)18-12)9-20-14-8-10(3)6-7-11(14)17/h6-8H,4-5,9,17H2,1-3H3
InChIKeyCZSSGFVNYBEHBN-UHFFFAOYSA-N
XLogP4.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline
CID 79528676
4-chloro-5-[3-chloro-2-(3-methylphenyl)propyl]-1,3-diethylpyrazole
CID 79423087
4-chloro-5-[(2,5-dimethylphenoxy)methyl]-1,3-diethylpyrazole
CID 81005789
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115778645
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001455
1-(4-bromo-3-fluorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanol
CID 81432213
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanol
CID 115815316
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline
CID 79142237
1-(4-bromo-3-chlorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanol
CID 115815329
2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
CID 79149726
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline
CID 79534264

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline (CID 79142466) is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline is CCc1nn(CC)c(CSc2cc(C)ccc2N)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline?
The InChIKey is CZSSGFVNYBEHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-4-12-15(16)13(19(5-2)18-12)9-20-14-8-10(3)6-7-11(14)17/h6-8H,4-5,9,17H2,1-3H3.
What are the key properties of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline?
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline has a molecular weight of 309.87 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79142466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).