(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine

C22H28ClN5O2 — CID 125016389

IUPAC(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
SMILESCc1nn(C)cc1CN1CCO[C@H](c2cc(CCOc3cccc(Cl)c3)n(C)n2)C1
InChIInChI=1S/C22H28ClN5O2/c1-16-17(13-26(2)24-16)14-28-8-10-30-22(15-28)21-12-19(27(3)25-21)7-9-29-20-6-4-5-18(23)11-20/h4-6,11-13,22H,7-10,14-15H2,1-3H3/t22-/m0/s1
InChIKeyXAGFVTVRLFPUFU-QFIPXVFZSA-N
MW429.95 g/mol
LogP3.31
Rot. Bonds7

About (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine

(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine (PubChem CID 125016389) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
PubChem CID125016389
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
SMILESCc1nn(C)cc1CN1CCO[C@H](c2cc(CCOc3cccc(Cl)c3)n(C)n2)C1
InChIInChI=1S/C22H28ClN5O2/c1-16-17(13-26(2)24-16)14-28-8-10-30-22(15-28)21-12-19(27(3)25-21)7-9-29-20-6-4-5-18(23)11-20/h4-6,11-13,22H,7-10,14-15H2,1-3H3/t22-/m0/s1
InChIKeyXAGFVTVRLFPUFU-QFIPXVFZSA-N
XLogP3.31
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 127250781
2-[5-[2-(3-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-methoxy-4-methylphenyl)methyl]morpholine
CID 127248607
(2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine
CID 125005877
2-[1-methyl-5-(2-phenoxyethyl)pyrazol-3-yl]-4-[(2-propan-2-yloxyphenyl)methyl]morpholine
CID 127248598
[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-cyclohexylmethanone
CID 124941111
1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone
CID 125017732
(2S)-4-[2-(4-methylphenoxy)ethyl]-2-[1-methyl-5-(2-phenoxyethyl)pyrazol-3-yl]morpholine
CID 124979333
(2S)-2-[5-[2-(4-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-(1H-imidazol-2-ylmethyl)morpholine
CID 125001302
(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-[5-[2-(3-methoxyphenoxy)ethyl]-1-methylpyrazol-3-yl]morpholine
CID 124986280
(2R)-4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]-2-[1-methyl-5-(2-phenoxyethyl)pyrazol-3-yl]morpholine
CID 125009809
4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[6-(4-methoxyphenyl)-2-pyridinyl]morpholine
CID 127250503
(2R)-2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]-4-propylmorpholine
CID 125003381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine?
The IUPAC name of (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine (CID 125016389) is (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine.
What is the SMILES notation for (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine?
The canonical SMILES for (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine is Cc1nn(C)cc1CN1CCO[C@H](c2cc(CCOc3cccc(Cl)c3)n(C)n2)C1.
What is the InChIKey of (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine?
The InChIKey is XAGFVTVRLFPUFU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-16-17(13-26(2)24-16)14-28-8-10-30-22(15-28)21-12-19(27(3)25-21)7-9-29-20-6-4-5-18(23)11-20/h4-6,11-13,22H,7-10,14-15H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine?
(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine has a molecular weight of 429.95 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine is sourced from PubChem (CID 125016389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).