3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline

C14H19N3OS — CID 81180286

IUPAC3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCCc1cc(CS(=O)c2cccc(N)c2)n(CC)n1
InChIInChI=1S/C14H19N3OS/c1-3-12-9-13(17(4-2)16-12)10-19(18)14-7-5-6-11(15)8-14/h5-9H,3-4,10,15H2,1-2H3
InChIKeyDXVDUJXKRCMEFF-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.36
Rot. Bonds5

About 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline

3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline (PubChem CID 81180286) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
PubChem CID81180286
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCCc1cc(CS(=O)c2cccc(N)c2)n(CC)n1
InChIInChI=1S/C14H19N3OS/c1-3-12-9-13(17(4-2)16-12)10-19(18)14-7-5-6-11(15)8-14/h5-9H,3-4,10,15H2,1-2H3
InChIKeyDXVDUJXKRCMEFF-UHFFFAOYSA-N
XLogP2.36
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.36
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

1-(3-aminophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanol
CID 106695853
4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline
CID 81191250
1-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]propan-2-amine
CID 81190010
4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81191085
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
3-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81180013
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
3-(methoxymethylsulfinyl)aniline
CID 81180021
4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline
CID 81184624
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline?
The IUPAC name of 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline (CID 81180286) is 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline is CCc1cc(CS(=O)c2cccc(N)c2)n(CC)n1.
What is the InChIKey of 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline?
The InChIKey is DXVDUJXKRCMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-12-9-13(17(4-2)16-12)10-19(18)14-7-5-6-11(15)8-14/h5-9H,3-4,10,15H2,1-2H3.
What are the key properties of 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline?
3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline has a molecular weight of 277.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81180286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).