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

C28H39N3O3 — CID 46028287

IUPAC1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
SMILESCCCCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC(C)C
InChIInChI=1S/C28H39N3O3/c1-6-7-15-24(32)19-30(18-21(2)3)20-25-22(4)29-31(23-13-9-8-10-14-23)28(25)34-27-17-12-11-16-26(27)33-5/h8-14,16-17,21,24,32H,6-7,15,18-20H2,1-5H3
InChIKeyPKHSAPCRGLPJIF-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.99
Rot. Bonds13

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

1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol (PubChem CID 46028287) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
PubChem CID46028287
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
SMILESCCCCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC(C)C
InChIInChI=1S/C28H39N3O3/c1-6-7-15-24(32)19-30(18-21(2)3)20-25-22(4)29-31(23-13-9-8-10-14-23)28(25)34-27-17-12-11-16-26(27)33-5/h8-14,16-17,21,24,32H,6-7,15,18-20H2,1-5H3
InChIKeyPKHSAPCRGLPJIF-UHFFFAOYSA-N
XLogP5.99
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46025928
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
CID 42845257
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441
(2S)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217442
(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230371
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46025514
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
CID 42843277
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 42843048
(2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93227391
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46025533
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93217385

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol?
The IUPAC name of 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol (CID 46028287) is 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol.
What is the SMILES notation for 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol?
The canonical SMILES for 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol is CCCCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC(C)C.
What is the InChIKey of 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol?
The InChIKey is PKHSAPCRGLPJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-6-7-15-24(32)19-30(18-21(2)3)20-25-22(4)29-31(23-13-9-8-10-14-23)28(25)34-27-17-12-11-16-26(27)33-5/h8-14,16-17,21,24,32H,6-7,15,18-20H2,1-5H3.
What are the key properties of 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol?
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol has a molecular weight of 465.64 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol is sourced from PubChem (CID 46028287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).