4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline

C14H19N3OS — CID 62409359

IUPAC4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline
SMILESCc1cc(SCCCOc2ccc(N)cc2)n(C)n1
InChIInChI=1S/C14H19N3OS/c1-11-10-14(17(2)16-11)19-9-3-8-18-13-6-4-12(15)5-7-13/h4-7,10H,3,8-9,15H2,1-2H3
InChIKeyKQYQWFIHGAVENI-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.87
Rot. Bonds6

About 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline

4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline (PubChem CID 62409359) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline
PubChem CID62409359
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline
SMILESCc1cc(SCCCOc2ccc(N)cc2)n(C)n1
InChIInChI=1S/C14H19N3OS/c1-11-10-14(17(2)16-11)19-9-3-8-18-13-6-4-12(15)5-7-13/h4-7,10H,3,8-9,15H2,1-2H3
InChIKeyKQYQWFIHGAVENI-UHFFFAOYSA-N
XLogP2.87
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline?
The IUPAC name of 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline (CID 62409359) is 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline.
What is the SMILES notation for 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline?
The canonical SMILES for 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline is Cc1cc(SCCCOc2ccc(N)cc2)n(C)n1.
What is the InChIKey of 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline?
The InChIKey is KQYQWFIHGAVENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11-10-14(17(2)16-11)19-9-3-8-18-13-6-4-12(15)5-7-13/h4-7,10H,3,8-9,15H2,1-2H3.
What are the key properties of 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline?
4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline has a molecular weight of 277.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylpyrazol-3-yl)sulfanylpropoxy]aniline is sourced from PubChem (CID 62409359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).