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

C17H19ClFN3O2S — CID 86580703

IUPAC4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H19ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)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)
InChIKeyNSVJNZFPHAVCDE-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.69
Rot. Bonds3

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

4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86580703) has the molecular formula C17H19ClFN3O2S and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86580703
Molecular FormulaC17H19ClFN3O2S
Molecular Weight383.88 g/mol
Exact Mass383.09
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H19ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)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)
InChIKeyNSVJNZFPHAVCDE-UHFFFAOYSA-N
XLogP3.69
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine 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 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86580703) is 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is NSVJNZFPHAVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)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)sulfonyl]piperidine?
4-[(4-chloro-2-fluorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 383.88 g/mol, XLogP of 3.69, 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)sulfonyl]piperidine is sourced from PubChem (CID 86580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).