(2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid

C15H16FN3O3 — CID 125442463

IUPAC(2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnn(-c3cccc(F)c3)c2)CCO1
InChIInChI=1S/C15H16FN3O3/c16-12-2-1-3-13(6-12)19-9-11(7-17-19)8-18-4-5-22-14(10-18)15(20)21/h1-3,6-7,9,14H,4-5,8,10H2,(H,20,21)/t14-/m0/s1
InChIKeyIKLLARSWIRCOCU-AWEZNQCLSA-N
MW305.31 g/mol
LogP1.30
Rot. Bonds4

About (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid

(2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid (PubChem CID 125442463) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
PubChem CID125442463
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name(2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnn(-c3cccc(F)c3)c2)CCO1
InChIInChI=1S/C15H16FN3O3/c16-12-2-1-3-13(6-12)19-9-11(7-17-19)8-18-4-5-22-14(10-18)15(20)21/h1-3,6-7,9,14H,4-5,8,10H2,(H,20,21)/t14-/m0/s1
InChIKeyIKLLARSWIRCOCU-AWEZNQCLSA-N
XLogP1.30
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid (CID 125442463) is (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnn(-c3cccc(F)c3)c2)CCO1.
What is the InChIKey of (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid?
The InChIKey is IKLLARSWIRCOCU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16FN3O3/c16-12-2-1-3-13(6-12)19-9-11(7-17-19)8-18-4-5-22-14(10-18)15(20)21/h1-3,6-7,9,14H,4-5,8,10H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid?
(2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125442463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).