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

C11H17FN4O3S — CID 166410614

IUPAC4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride
SMILESCc1n[nH]c(C)c1CC(=O)N1CCN(S(=O)(=O)F)CC1
InChIInChI=1S/C11H17FN4O3S/c1-8-10(9(2)14-13-8)7-11(17)15-3-5-16(6-4-15)20(12,18)19/h3-7H2,1-2H3,(H,13,14)
InChIKeyOMCDAZXSILBFET-UHFFFAOYSA-N
MW304.35 g/mol
LogP-0.07
Rot. Bonds3

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

4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride (PubChem CID 166410614) has the molecular formula C11H17FN4O3S and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride
PubChem CID166410614
Molecular FormulaC11H17FN4O3S
Molecular Weight304.35 g/mol
Exact Mass304.10
IUPAC Name4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride
SMILESCc1n[nH]c(C)c1CC(=O)N1CCN(S(=O)(=O)F)CC1
InChIInChI=1S/C11H17FN4O3S/c1-8-10(9(2)14-13-8)7-11(17)15-3-5-16(6-4-15)20(12,18)19/h3-7H2,1-2H3,(H,13,14)
InChIKeyOMCDAZXSILBFET-UHFFFAOYSA-N
XLogP-0.07
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride?
The IUPAC name of 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride (CID 166410614) is 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride?
The canonical SMILES for 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride is Cc1n[nH]c(C)c1CC(=O)N1CCN(S(=O)(=O)F)CC1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride?
The InChIKey is OMCDAZXSILBFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O3S/c1-8-10(9(2)14-13-8)7-11(17)15-3-5-16(6-4-15)20(12,18)19/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride?
4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride has a molecular weight of 304.35 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-1-sulfonyl fluoride is sourced from PubChem (CID 166410614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).