N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide

C16H19FN4OS — CID 69261886

IUPACN-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)CCSC)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C16H19FN4OS/c1-4-6-20(16(22)5-7-23-3)15-11-21(19-12(15)2)14-8-13(17)9-18-10-14/h4,8-11H,1,5-7H2,2-3H3
InChIKeyVAOGDJMGHIQOBE-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.99
Rot. Bonds7

About N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide

N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide (PubChem CID 69261886) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide
PubChem CID69261886
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC NameN-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)CCSC)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C16H19FN4OS/c1-4-6-20(16(22)5-7-23-3)15-11-21(19-12(15)2)14-8-13(17)9-18-10-14/h4,8-11H,1,5-7H2,2-3H3
InChIKeyVAOGDJMGHIQOBE-UHFFFAOYSA-N
XLogP2.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide (CID 69261886) is N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide is C=CCN(C(=O)CCSC)c1cn(-c2cncc(F)c2)nc1C.
What is the InChIKey of N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide?
The InChIKey is VAOGDJMGHIQOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-4-6-20(16(22)5-7-23-3)15-11-21(19-12(15)2)14-8-13(17)9-18-10-14/h4,8-11H,1,5-7H2,2-3H3.
What are the key properties of N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide?
N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide has a molecular weight of 334.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 69261886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).