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

C27H35N3O4 — CID 93217528

IUPAC(2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1
InChIInChI=1S/C27H35N3O4/c1-5-6-12-23(31)19-29(17-18-32-3)20-26-21(2)28-30(22-10-8-7-9-11-22)27(26)34-25-15-13-24(33-4)14-16-25/h5,7-11,13-16,23,31H,1,6,12,17-20H2,2-4H3/t23-/m0/s1
InChIKeyPYLUQSILEVSFPS-QHCPKHFHSA-N
MW465.59 g/mol
LogP4.76
Rot. Bonds14

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

(2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 93217528) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
PubChem CID93217528
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1
InChIInChI=1S/C27H35N3O4/c1-5-6-12-23(31)19-29(17-18-32-3)20-26-21(2)28-30(22-10-8-7-9-11-22)27(26)34-25-15-13-24(33-4)14-16-25/h5,7-11,13-16,23,31H,1,6,12,17-20H2,2-4H3/t23-/m0/s1
InChIKeyPYLUQSILEVSFPS-QHCPKHFHSA-N
XLogP4.76
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93230543
(2S)-1-methoxy-3-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93230561
(2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93217958
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46029406
(2R)-1-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218014
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46025928
(2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 93231101
(2R)-1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 93220013
1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol
CID 46025468
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230659
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93218315
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93230624

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (CID 93217528) is (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1.
What is the InChIKey of (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The InChIKey is PYLUQSILEVSFPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-6-12-23(31)19-29(17-18-32-3)20-26-21(2)28-30(22-10-8-7-9-11-22)27(26)34-25-15-13-24(33-4)14-16-25/h5,7-11,13-16,23,31H,1,6,12,17-20H2,2-4H3/t23-/m0/s1.
What are the key properties of (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
(2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 465.59 g/mol, XLogP of 4.76, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93217528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).