(3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

C13H20FN5O3S — CID 124848413

IUPAC(3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCCn1ncc(/C=N\NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1F
InChIInChI=1S/C13H20FN5O3S/c1-3-19-12(14)11(8-16-19)7-15-17-13(20)10-5-4-6-18(9-10)23(2,21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,20)/b15-7-/t10-/m0/s1
InChIKeyMUNMABZDHNHIKZ-VNCYPQDWSA-N
MW345.40 g/mol
LogP0.16
Rot. Bonds5

About (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 124848413) has the molecular formula C13H20FN5O3S and a molecular weight of 345.40 g/mol. Its IUPAC name is (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID124848413
Molecular FormulaC13H20FN5O3S
Molecular Weight345.40 g/mol
Exact Mass345.13
IUPAC Name(3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCCn1ncc(/C=N\NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1F
InChIInChI=1S/C13H20FN5O3S/c1-3-19-12(14)11(8-16-19)7-15-17-13(20)10-5-4-6-18(9-10)23(2,21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,20)/b15-7-/t10-/m0/s1
InChIKeyMUNMABZDHNHIKZ-VNCYPQDWSA-N
XLogP0.16
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'~3~-[(1-Ethyl-5-fluoro-1H-pyrazol-4-YL)methylene]-1-(methylsulfonyl)-3-piperidinecarbohydrazide
CID 119056024
N'~4~-[(1-Ethyl-5-fluoro-1H-pyrazol-4-YL)methylene]-1-(methylsulfonyl)-4-piperidinecarbohydrazide
CID 119056025
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-4-carboxamide
CID 124842981
(3R)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 124848412
1-[[1-(2-Fluoroethyl)pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 154785607
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 171131088
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-4-carboxamide
CID 171131089
(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carbohydrazide
CID 7026061
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 17022628
1-((1-Methyl-1H-pyrazol-4-yl)sulfonyl)piperidine-3-carbohydrazide
CID 17024564
N-[3-(4-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19328206
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 19582267

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (CID 124848413) is (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is CCn1ncc(/C=N\NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1F.
What is the InChIKey of (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is MUNMABZDHNHIKZ-VNCYPQDWSA-N. The full InChI is InChI=1S/C13H20FN5O3S/c1-3-19-12(14)11(8-16-19)7-15-17-13(20)10-5-4-6-18(9-10)23(2,21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,20)/b15-7-/t10-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 124848413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).