(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol

C28H37N3O3 — CID 93219118

IUPAC(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C
InChIInChI=1S/C28H37N3O3/c1-6-7-13-23(32)19-31(18-21(2)3)20-26-27(22-11-9-8-10-12-22)29-30(4)28(26)34-25-16-14-24(33-5)15-17-25/h6,8-12,14-17,21,23,32H,1,7,13,18-20H2,2-5H3/t23-/m1/s1
InChIKeyTZYIOLCHRHTVGT-HSZRJFAPSA-N
MW463.62 g/mol
LogP5.67
Rot. Bonds13

About (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol

(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (PubChem CID 93219118) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
PubChem CID93219118
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C
InChIInChI=1S/C28H37N3O3/c1-6-7-13-23(32)19-31(18-21(2)3)20-26-27(22-11-9-8-10-12-22)29-30(4)28(26)34-25-16-14-24(33-5)15-17-25/h6,8-12,14-17,21,23,32H,1,7,13,18-20H2,2-5H3/t23-/m1/s1
InChIKeyTZYIOLCHRHTVGT-HSZRJFAPSA-N
XLogP5.67
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (CID 93219118) is (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is C=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C.
What is the InChIKey of (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The InChIKey is TZYIOLCHRHTVGT-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-6-7-13-23(32)19-31(18-21(2)3)20-26-27(22-11-9-8-10-12-22)29-30(4)28(26)34-25-16-14-24(33-5)15-17-25/h6,8-12,14-17,21,23,32H,1,7,13,18-20H2,2-5H3/t23-/m1/s1.
What are the key properties of (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol has a molecular weight of 463.62 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93219118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).