2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline

C14H19N3S — CID 113473561

IUPAC2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline
SMILESCCSCCCn1cc(-c2ccccc2N)cn1
InChIInChI=1S/C14H19N3S/c1-2-18-9-5-8-17-11-12(10-16-17)13-6-3-4-7-14(13)15/h3-4,6-7,10-11H,2,5,8-9,15H2,1H3
InChIKeyIDFUKFQYBKXTCV-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.28
Rot. Bonds6

About 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline

2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline (PubChem CID 113473561) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline
PubChem CID113473561
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline
SMILESCCSCCCn1cc(-c2ccccc2N)cn1
InChIInChI=1S/C14H19N3S/c1-2-18-9-5-8-17-11-12(10-16-17)13-6-3-4-7-14(13)15/h3-4,6-7,10-11H,2,5,8-9,15H2,1H3
InChIKeyIDFUKFQYBKXTCV-UHFFFAOYSA-N
XLogP3.28
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-aminophenyl)pyrazol-1-yl]-N,N-dimethylbutanamide
CID 63338474
5-(1-butylpyrazol-4-yl)naphthalen-1-amine
CID 172677743
2-(1-benzylpyrazol-4-yl)aniline
CID 63338467
1-(3-ethylsulfanylpropyl)pyrazol-4-ol
CID 116799350
3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid
CID 79624811
2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline
CID 63338208
2-[1-(2-phenoxyethyl)pyrazol-4-yl]aniline
CID 63338298
2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline
CID 63338473
1-[3-(4-phenylpyrazol-1-yl)propyl]pyrazol-3-amine
CID 63311458
2-[4-(2-aminophenyl)pyrazol-1-yl]-N-cyclopropyl-N-ethylacetamide
CID 63338520
3-(4-phenylpyrazol-1-yl)propan-1-amine;hydrochloride
CID 164608398
4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline
CID 171906285

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline?
The IUPAC name of 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline (CID 113473561) is 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline?
The canonical SMILES for 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline is CCSCCCn1cc(-c2ccccc2N)cn1.
What is the InChIKey of 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline?
The InChIKey is IDFUKFQYBKXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-18-9-5-8-17-11-12(10-16-17)13-6-3-4-7-14(13)15/h3-4,6-7,10-11H,2,5,8-9,15H2,1H3.
What are the key properties of 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline?
2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline has a molecular weight of 261.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethylsulfanylpropyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 113473561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).