(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

C26H33N3O3 — CID 93217225

IUPAC(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C
InChIInChI=1S/C26H33N3O3/c1-5-16-31-19-22(30)17-29(20(2)3)18-24-25(21-12-8-6-9-13-21)27-28(4)26(24)32-23-14-10-7-11-15-23/h5-15,20,22,30H,1,16-19H2,2-4H3/t22-/m1/s1
InChIKeyXPJGRHXRRLTYEJ-JOCHJYFZSA-N
MW435.57 g/mol
LogP4.65
Rot. Bonds12

About (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93217225) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID93217225
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C
InChIInChI=1S/C26H33N3O3/c1-5-16-31-19-22(30)17-29(20(2)3)18-24-25(21-12-8-6-9-13-21)27-28(4)26(24)32-23-14-10-7-11-15-23/h5-15,20,22,30H,1,16-19H2,2-4H3/t22-/m1/s1
InChIKeyXPJGRHXRRLTYEJ-JOCHJYFZSA-N
XLogP4.65
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93224584
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217227
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol
CID 46025462
(2R)-1-[cyclopropyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93219972
(2R)-1-ethoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93224138
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 46026518
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93219022
1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 46029229
1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46026250
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 46026158

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (CID 93217225) is (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C.
What is the InChIKey of (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is XPJGRHXRRLTYEJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-5-16-31-19-22(30)17-29(20(2)3)18-24-25(21-12-8-6-9-13-21)27-28(4)26(24)32-23-14-10-7-11-15-23/h5-15,20,22,30H,1,16-19H2,2-4H3/t22-/m1/s1.
What are the key properties of (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 435.57 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93217225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).