(3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium

C19H20FN4O+ — CID 78225546

IUPAC(3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium
SMILESCn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/p+1/t18-/m1/s1
InChIKeyZVSNVLKUNCNJEG-GOSISDBHSA-O
MW339.39 g/mol
LogP1.92
Rot. Bonds3

About (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium

(3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium (PubChem CID 78225546) has the molecular formula C19H20FN4O+ and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium.

Molecular Properties

Compound Name(3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium
PubChem CID78225546
Molecular FormulaC19H20FN4O+
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium
SMILESCn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/p+1/t18-/m1/s1
InChIKeyZVSNVLKUNCNJEG-GOSISDBHSA-O
XLogP1.92
TPSA56.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium?
The IUPAC name of (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium (CID 78225546) is (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium.
What is the SMILES notation for (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium?
The canonical SMILES for (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium is Cn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium?
The InChIKey is ZVSNVLKUNCNJEG-GOSISDBHSA-O. The full InChI is InChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium?
(3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium has a molecular weight of 339.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium is sourced from PubChem (CID 78225546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).