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

C24H29N3O3 — CID 2126667

IUPAC[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESCc1cc(C)n(CCCNC[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C24H29N3O3/c1-18-15-19(2)27(26-18)14-6-13-25-16-22(28)17-30-23-11-9-21(10-12-23)24(29)20-7-4-3-5-8-20/h3-5,7-12,15,22,25,28H,6,13-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyVXHJFVNXLDLQBY-JOCHJYFZSA-N
MW407.51 g/mol
LogP3.15
Rot. Bonds11

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

[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone (PubChem CID 2126667) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone
PubChem CID2126667
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESCc1cc(C)n(CCCNC[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C24H29N3O3/c1-18-15-19(2)27(26-18)14-6-13-25-16-22(28)17-30-23-11-9-21(10-12-23)24(29)20-7-4-3-5-8-20/h3-5,7-12,15,22,25,28H,6,13-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyVXHJFVNXLDLQBY-JOCHJYFZSA-N
XLogP3.15
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.15
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-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one
CID 2089105
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
1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 6219262
1-(3,5-dimethylpyrazol-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 15943427
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1099341
[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 1091493
[4-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 1091494
1-cyclopentyl-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propan-2-ol
CID 103158404
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone (CID 2126667) is [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone is Cc1cc(C)n(CCCNC[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)n1.
What is the InChIKey of [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The InChIKey is VXHJFVNXLDLQBY-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-15-19(2)27(26-18)14-6-13-25-16-22(28)17-30-23-11-9-21(10-12-23)24(29)20-7-4-3-5-8-20/h3-5,7-12,15,22,25,28H,6,13-14,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone?
[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone has a molecular weight of 407.51 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 2126667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).