4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline

C15H18ClN3S — CID 79528565

IUPAC4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCc1ccn(C2CCCC2)n1
InChIInChI=1S/C15H18ClN3S/c16-11-5-6-14(17)15(9-11)20-10-12-7-8-19(18-12)13-3-1-2-4-13/h5-9,13H,1-4,10,17H2
InChIKeyMLFMXJBHBQMVJX-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.53
Rot. Bonds4

About 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline

4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 79528565) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID79528565
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCc1ccn(C2CCCC2)n1
InChIInChI=1S/C15H18ClN3S/c16-11-5-6-14(17)15(9-11)20-10-12-7-8-19(18-12)13-3-1-2-4-13/h5-9,13H,1-4,10,17H2
InChIKeyMLFMXJBHBQMVJX-UHFFFAOYSA-N
XLogP4.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.53
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-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79149861
2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline
CID 64785127
2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenol
CID 64779027
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133685
6-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]pyridin-3-amine
CID 64784546
1-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66217471
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine
CID 66217324
1-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butan-2-amine
CID 66227990
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine
CID 66218804
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propane-1,2-diol
CID 79682458
[5-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629971
2-(1-cyclopentylpyrazol-3-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977374

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline (CID 79528565) is 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline is Nc1ccc(Cl)cc1SCc1ccn(C2CCCC2)n1.
What is the InChIKey of 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is MLFMXJBHBQMVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c16-11-5-6-14(17)15(9-11)20-10-12-7-8-19(18-12)13-3-1-2-4-13/h5-9,13H,1-4,10,17H2.
What are the key properties of 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline?
4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 307.85 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79528565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).