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

C15H18ClN3S — CID 79149861

IUPAC2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccn(C3CCCC3)n2)cc1Cl
InChIInChI=1S/C15H18ClN3S/c16-14-9-13(5-6-15(14)17)20-10-11-7-8-19(18-11)12-3-1-2-4-12/h5-9,12H,1-4,10,17H2
InChIKeyDBISFSBOWHYTOE-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.53
Rot. Bonds4

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

2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 79149861) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID79149861
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccn(C3CCCC3)n2)cc1Cl
InChIInChI=1S/C15H18ClN3S/c16-14-9-13(5-6-15(14)17)20-10-11-7-8-19(18-11)12-3-1-2-4-12/h5-9,12H,1-4,10,17H2
InChIKeyDBISFSBOWHYTOE-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline (CID 79149861) is 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline is Nc1ccc(SCc2ccn(C3CCCC3)n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is DBISFSBOWHYTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c16-14-9-13(5-6-15(14)17)20-10-11-7-8-19(18-11)12-3-1-2-4-12/h5-9,12H,1-4,10,17H2.
What are the key properties of 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline?
2-chloro-4-[(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 2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79149861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).