(2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine

C16H19ClFN3O — CID 124619502

IUPAC(2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine
SMILESCCn1cc(CN2CCO[C@@H](c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C16H19ClFN3O/c1-2-21-10-12(8-19-21)9-20-5-6-22-16(11-20)14-4-3-13(18)7-15(14)17/h3-4,7-8,10,16H,2,5-6,9,11H2,1H3/t16-/m1/s1
InChIKeyYMTLINWKMORHCZ-MRXNPFEDSA-N
MW323.80 g/mol
LogP3.27
Rot. Bonds4

About (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine

(2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine (PubChem CID 124619502) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine
PubChem CID124619502
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name(2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine
SMILESCCn1cc(CN2CCO[C@@H](c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C16H19ClFN3O/c1-2-21-10-12(8-19-21)9-20-5-6-22-16(11-20)14-4-3-13(18)7-15(14)17/h3-4,7-8,10,16H,2,5-6,9,11H2,1H3/t16-/m1/s1
InChIKeyYMTLINWKMORHCZ-MRXNPFEDSA-N
XLogP3.27
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine?
The IUPAC name of (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine (CID 124619502) is (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine.
What is the SMILES notation for (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine?
The canonical SMILES for (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine is CCn1cc(CN2CCO[C@@H](c3ccc(F)cc3Cl)C2)cn1.
What is the InChIKey of (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine?
The InChIKey is YMTLINWKMORHCZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-2-21-10-12(8-19-21)9-20-5-6-22-16(11-20)14-4-3-13(18)7-15(14)17/h3-4,7-8,10,16H,2,5-6,9,11H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine?
(2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine has a molecular weight of 323.80 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine is sourced from PubChem (CID 124619502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).