4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one

C21H31N3O3 — CID 2089105

IUPAC4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OC[C@H](O)CNCCCn2nc(C)cc2C)cc1
InChIInChI=1S/C21H31N3O3/c1-16-13-17(2)24(23-16)12-4-11-22-14-20(26)15-27-21-9-7-19(8-10-21)6-5-18(3)25/h7-10,13,20,22,26H,4-6,11-12,14-15H2,1-3H3/t20-/m1/s1
InChIKeyQHUPJBOZISRDPG-HXUWFJFHSA-N
MW373.50 g/mol
LogP2.44
Rot. Bonds12

About 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one

4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one (PubChem CID 2089105) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one
PubChem CID2089105
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OC[C@H](O)CNCCCn2nc(C)cc2C)cc1
InChIInChI=1S/C21H31N3O3/c1-16-13-17(2)24(23-16)12-4-11-22-14-20(26)15-27-21-9-7-19(8-10-21)6-5-18(3)25/h7-10,13,20,22,26H,4-6,11-12,14-15H2,1-3H3/t20-/m1/s1
InChIKeyQHUPJBOZISRDPG-HXUWFJFHSA-N
XLogP2.44
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2126667
1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 6219262
ethyl 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-hydroxybutanoate
CID 103266908
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propane-1,2-diol
CID 115569666
methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45212235
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1099341
1-cyclopentyl-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propan-2-ol
CID 103158404
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-methylpropan-1-ol
CID 114536486
3-(3,5-dimethylpyrazol-1-yl)-N-(2-phenylethyl)propan-1-amine
CID 115572658
4-[4-(3-ethoxy-2-hydroxypropoxy)phenyl]butan-2-one
CID 63932166
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19293688
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one (CID 2089105) is 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OC[C@H](O)CNCCCn2nc(C)cc2C)cc1.
What is the InChIKey of 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one?
The InChIKey is QHUPJBOZISRDPG-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-13-17(2)24(23-16)12-4-11-22-14-20(26)15-27-21-9-7-19(8-10-21)6-5-18(3)25/h7-10,13,20,22,26H,4-6,11-12,14-15H2,1-3H3/t20-/m1/s1.
What are the key properties of 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one?
4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one is sourced from PubChem (CID 2089105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).