4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid

C18H18FN5O2S — CID 166813587

IUPAC4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid
SMILESO=S(O)N1CCN(c2ccc(-c3cnn(-c4ncccc4F)c3)cc2)CC1
InChIInChI=1S/C18H18FN5O2S/c19-17-2-1-7-20-18(17)24-13-15(12-21-24)14-3-5-16(6-4-14)22-8-10-23(11-9-22)27(25)26/h1-7,12-13H,8-11H2,(H,25,26)
InChIKeyHHALHKNWSFILLY-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.33
Rot. Bonds4

About 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid

4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid (PubChem CID 166813587) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid.

Molecular Properties

Compound Name4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid
PubChem CID166813587
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid
SMILESO=S(O)N1CCN(c2ccc(-c3cnn(-c4ncccc4F)c3)cc2)CC1
InChIInChI=1S/C18H18FN5O2S/c19-17-2-1-7-20-18(17)24-13-15(12-21-24)14-3-5-16(6-4-14)22-8-10-23(11-9-22)27(25)26/h1-7,12-13H,8-11H2,(H,25,26)
InChIKeyHHALHKNWSFILLY-UHFFFAOYSA-N
XLogP2.33
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid 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-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid?
The IUPAC name of 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid (CID 166813587) is 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid.
What is the SMILES notation for 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid?
The canonical SMILES for 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid is O=S(O)N1CCN(c2ccc(-c3cnn(-c4ncccc4F)c3)cc2)CC1.
What is the InChIKey of 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid?
The InChIKey is HHALHKNWSFILLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-17-2-1-7-20-18(17)24-13-15(12-21-24)14-3-5-16(6-4-14)22-8-10-23(11-9-22)27(25)26/h1-7,12-13H,8-11H2,(H,25,26).
What are the key properties of 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid?
4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid has a molecular weight of 387.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid is sourced from PubChem (CID 166813587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).