(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol

C15H20ClN3O2 — CID 95349657

IUPAC(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol
SMILESCc1cnn(CCNC[C@H](O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H20ClN3O2/c1-12-8-18-19(10-12)7-6-17-9-14(20)11-21-15-4-2-13(16)3-5-15/h2-5,8,10,14,17,20H,6-7,9,11H2,1H3/t14-/m0/s1
InChIKeyHRPITMHKIGHACH-AWEZNQCLSA-N
MW309.80 g/mol
LogP1.87
Rot. Bonds8

About (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol

(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol (PubChem CID 95349657) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol
PubChem CID95349657
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol
SMILESCc1cnn(CCNC[C@H](O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H20ClN3O2/c1-12-8-18-19(10-12)7-6-17-9-14(20)11-21-15-4-2-13(16)3-5-15/h2-5,8,10,14,17,20H,6-7,9,11H2,1H3/t14-/m0/s1
InChIKeyHRPITMHKIGHACH-AWEZNQCLSA-N
XLogP1.87
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-fluorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol
CID 95750367
N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649533
1-(4-chlorophenoxy)-3-[(1-methylpyrazol-4-yl)amino]propan-2-ol
CID 79770932
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
1-(4-chlorophenoxy)-3-[(1,3-dimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 115989757
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
1-(4-aminophenoxy)-3-(4-methylpyrazol-1-yl)propan-2-ol
CID 62266674
(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 94200272
1-(4-chlorophenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
CID 138959888
4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
CID 95329703
1-(4-chlorophenoxy)-3-[(3-methyl-4-pyridinyl)methylamino]propan-2-ol
CID 114699701
1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669530

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol (CID 95349657) is (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol is Cc1cnn(CCNC[C@H](O)COc2ccc(Cl)cc2)c1.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol?
The InChIKey is HRPITMHKIGHACH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-12-8-18-19(10-12)7-6-17-9-14(20)11-21-15-4-2-13(16)3-5-15/h2-5,8,10,14,17,20H,6-7,9,11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol has a molecular weight of 309.80 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 95349657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).