(2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine

C17H21Cl2N3O — CID 95549633

IUPAC(2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine
SMILESCC(C)n1cc(CN2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)cn1
InChIInChI=1S/C17H21Cl2N3O/c1-12(2)22-10-13(8-20-22)9-21-5-6-23-17(11-21)14-3-4-15(18)16(19)7-14/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3/t17-/m1/s1
InChIKeySSDJGOKSPHCXEF-QGZVFWFLSA-N
MW354.28 g/mol
LogP4.34
Rot. Bonds4

About (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine

(2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine (PubChem CID 95549633) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine
PubChem CID95549633
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine
SMILESCC(C)n1cc(CN2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)cn1
InChIInChI=1S/C17H21Cl2N3O/c1-12(2)22-10-13(8-20-22)9-21-5-6-23-17(11-21)14-3-4-15(18)16(19)7-14/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3/t17-/m1/s1
InChIKeySSDJGOKSPHCXEF-QGZVFWFLSA-N
XLogP4.34
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine
CID 95558901
4-[[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]methyl]-2,6-dimethoxyphenol
CID 95553357
2-(3,4-dichlorophenyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]morpholine
CID 56879666
(2S)-2-(3,4-dichlorophenyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]morpholine
CID 95558937
(2S)-2-(3,4-dichlorophenyl)-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]morpholine
CID 95557665
4-(4-benzylmorpholin-2-yl)-2-chlorophenol
CID 66654072
1-[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]ethanamine
CID 81490139
3-[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]propan-1-ol
CID 95175790
4-[(1-ethylpyrazol-4-yl)methyl]-2-phenylmorpholine
CID 75438520
3-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-N-propan-2-ylpropanamide
CID 95175773
2-[[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl]-5-methoxypyran-4-one
CID 56919206
2-(3,4-dichlorophenyl)-4-(piperidin-4-ylmethyl)morpholine
CID 119931332

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine (CID 95549633) is (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine is CC(C)n1cc(CN2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)cn1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine?
The InChIKey is SSDJGOKSPHCXEF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-12(2)22-10-13(8-20-22)9-21-5-6-23-17(11-21)14-3-4-15(18)16(19)7-14/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3/t17-/m1/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine?
(2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine has a molecular weight of 354.28 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-4-[(1-propan-2-ylpyrazol-4-yl)methyl]morpholine is sourced from PubChem (CID 95549633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).