4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride

C13H14F2N4O2S — CID 154879650

IUPAC4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride
SMILESO=S(=O)(F)N1CCN(c2cc(-c3ccccc3F)[nH]n2)CC1
InChIInChI=1S/C13H14F2N4O2S/c14-11-4-2-1-3-10(11)12-9-13(17-16-12)18-5-7-19(8-6-18)22(15,20)21/h1-4,9H,5-8H2,(H,16,17)
InChIKeyPBWIAMYSEGRMSU-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.55
Rot. Bonds3

About 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride

4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride (PubChem CID 154879650) has the molecular formula C13H14F2N4O2S and a molecular weight of 328.34 g/mol. Its IUPAC name is 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride.

Molecular Properties

Compound Name4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride
PubChem CID154879650
Molecular FormulaC13H14F2N4O2S
Molecular Weight328.34 g/mol
Exact Mass328.08
IUPAC Name4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride
SMILESO=S(=O)(F)N1CCN(c2cc(-c3ccccc3F)[nH]n2)CC1
InChIInChI=1S/C13H14F2N4O2S/c14-11-4-2-1-3-10(11)12-9-13(17-16-12)18-5-7-19(8-6-18)22(15,20)21/h1-4,9H,5-8H2,(H,16,17)
InChIKeyPBWIAMYSEGRMSU-UHFFFAOYSA-N
XLogP1.55
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride?
The IUPAC name of 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride (CID 154879650) is 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride.
What is the SMILES notation for 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride?
The canonical SMILES for 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride is O=S(=O)(F)N1CCN(c2cc(-c3ccccc3F)[nH]n2)CC1.
What is the InChIKey of 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride?
The InChIKey is PBWIAMYSEGRMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2S/c14-11-4-2-1-3-10(11)12-9-13(17-16-12)18-5-7-19(8-6-18)22(15,20)21/h1-4,9H,5-8H2,(H,16,17).
What are the key properties of 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride?
4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride has a molecular weight of 328.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride is sourced from PubChem (CID 154879650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).