4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine

C17H19ClFN3S — CID 144761173

IUPAC4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine
SMILESCc1n[nH]c(C)c1SN1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H19ClFN3S/c1-11-17(12(2)21-20-11)23-22-7-5-13(6-8-22)9-14-3-4-15(18)10-16(14)19/h3-4,9-10H,5-8H2,1-2H3,(H,20,21)
InChIKeyDFYBZLJRROWMNM-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.01
Rot. Bonds3

About 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine

4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine (PubChem CID 144761173) has the molecular formula C17H19ClFN3S and a molecular weight of 351.88 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine
PubChem CID144761173
Molecular FormulaC17H19ClFN3S
Molecular Weight351.88 g/mol
Exact Mass351.10
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine
SMILESCc1n[nH]c(C)c1SN1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H19ClFN3S/c1-11-17(12(2)21-20-11)23-22-7-5-13(6-8-22)9-14-3-4-15(18)10-16(14)19/h3-4,9-10H,5-8H2,1-2H3,(H,20,21)
InChIKeyDFYBZLJRROWMNM-UHFFFAOYSA-N
XLogP5.01
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine (CID 144761173) is 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine is Cc1n[nH]c(C)c1SN1CCC(=Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine?
The InChIKey is DFYBZLJRROWMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3S/c1-11-17(12(2)21-20-11)23-22-7-5-13(6-8-22)9-14-3-4-15(18)10-16(14)19/h3-4,9-10H,5-8H2,1-2H3,(H,20,21).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine?
4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine has a molecular weight of 351.88 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]piperidine is sourced from PubChem (CID 144761173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).