N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide

C12H17FN4O3S — CID 166417390

IUPACN-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide
SMILESC=C(F)C(=O)N1CCCC(c2[nH]ncc2NS(C)(=O)=O)C1
InChIInChI=1S/C12H17FN4O3S/c1-8(13)12(18)17-5-3-4-9(7-17)11-10(6-14-15-11)16-21(2,19)20/h6,9,16H,1,3-5,7H2,2H3,(H,14,15)
InChIKeyFQZJJSGVBQXBKO-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.97
Rot. Bonds4

About N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide

N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide (PubChem CID 166417390) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide
PubChem CID166417390
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC NameN-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide
SMILESC=C(F)C(=O)N1CCCC(c2[nH]ncc2NS(C)(=O)=O)C1
InChIInChI=1S/C12H17FN4O3S/c1-8(13)12(18)17-5-3-4-9(7-17)11-10(6-14-15-11)16-21(2,19)20/h6,9,16H,1,3-5,7H2,2H3,(H,14,15)
InChIKeyFQZJJSGVBQXBKO-UHFFFAOYSA-N
XLogP0.97
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide 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 N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide (CID 166417390) is N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide is C=C(F)C(=O)N1CCCC(c2[nH]ncc2NS(C)(=O)=O)C1.
What is the InChIKey of N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide?
The InChIKey is FQZJJSGVBQXBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-8(13)12(18)17-5-3-4-9(7-17)11-10(6-14-15-11)16-21(2,19)20/h6,9,16H,1,3-5,7H2,2H3,(H,14,15).
What are the key properties of N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide?
N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide has a molecular weight of 316.36 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 166417390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).