(3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

C13H20FN5O3S — CID 124854729

IUPAC(3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1nn(C)c(F)c1/C=N\NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H20FN5O3S/c1-9-11(12(14)18(2)17-9)7-15-16-13(20)10-5-4-6-19(8-10)23(3,21)22/h7,10H,4-6,8H2,1-3H3,(H,16,20)/b15-7-/t10-/m0/s1
InChIKeyXSZUKQVWSZMIRK-VNCYPQDWSA-N
MW345.40 g/mol
LogP-0.01
Rot. Bonds4

About (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 124854729) has the molecular formula C13H20FN5O3S and a molecular weight of 345.40 g/mol. Its IUPAC name is (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID124854729
Molecular FormulaC13H20FN5O3S
Molecular Weight345.40 g/mol
Exact Mass345.13
IUPAC Name(3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1nn(C)c(F)c1/C=N\NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H20FN5O3S/c1-9-11(12(14)18(2)17-9)7-15-16-13(20)10-5-4-6-19(8-10)23(3,21)22/h7,10H,4-6,8H2,1-3H3,(H,16,20)/b15-7-/t10-/m0/s1
InChIKeyXSZUKQVWSZMIRK-VNCYPQDWSA-N
XLogP-0.01
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.01
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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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (CID 124854729) is (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is Cc1nn(C)c(F)c1/C=N\NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is XSZUKQVWSZMIRK-VNCYPQDWSA-N. The full InChI is InChI=1S/C13H20FN5O3S/c1-9-11(12(14)18(2)17-9)7-15-16-13(20)10-5-4-6-19(8-10)23(3,21)22/h7,10H,4-6,8H2,1-3H3,(H,16,20)/b15-7-/t10-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 345.40 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 124854729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).