1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride

C19H28ClN3O3 — CID 3062692

IUPAC1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride
SMILESCCCNCC(O)COc1ccccc1C(=O)CCc1cnn(C)c1.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-3-10-20-12-16(23)14-25-19-7-5-4-6-17(19)18(24)9-8-15-11-21-22(2)13-15;/h4-7,11,13,16,20,23H,3,8-10,12,14H2,1-2H3;1H
InChIKeyFEMDBBSOONMJEI-UHFFFAOYSA-N
MW381.90 g/mol
LogP2.40
Rot. Bonds11

About 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride

1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride (PubChem CID 3062692) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride
PubChem CID3062692
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride
SMILESCCCNCC(O)COc1ccccc1C(=O)CCc1cnn(C)c1.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-3-10-20-12-16(23)14-25-19-7-5-4-6-17(19)18(24)9-8-15-11-21-22(2)13-15;/h4-7,11,13,16,20,23H,3,8-10,12,14H2,1-2H3;1H
InChIKeyFEMDBBSOONMJEI-UHFFFAOYSA-N
XLogP2.40
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.40
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

[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride
CID 16638076
1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
CID 80683818
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 103024106
1-[2-[(2R)-3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353093
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 111110946
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
CID 69470434
1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
CID 80688585
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 103014292
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023819

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride (CID 3062692) is 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride is CCCNCC(O)COc1ccccc1C(=O)CCc1cnn(C)c1.Cl.
What is the InChIKey of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride?
The InChIKey is FEMDBBSOONMJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.ClH/c1-3-10-20-12-16(23)14-25-19-7-5-4-6-17(19)18(24)9-8-15-11-21-22(2)13-15;/h4-7,11,13,16,20,23H,3,8-10,12,14H2,1-2H3;1H.
What are the key properties of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride?
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 3062692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).