(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol

C29H33N3O3 — CID 93224488

IUPAC(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C29H33N3O3/c1-3-5-15-24(33)20-31(21-26-18-12-19-34-26)22-27-28(4-2)30-32(23-13-8-6-9-14-23)29(27)35-25-16-10-7-11-17-25/h3,6-14,16-19,24,33H,1,4-5,15,20-22H2,2H3/t24-/m0/s1
InChIKeyDWGFRUGOAZKTAF-DEOSSOPVSA-N
MW471.60 g/mol
LogP6.15
Rot. Bonds13

About (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol

(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol (PubChem CID 93224488) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
PubChem CID93224488
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C29H33N3O3/c1-3-5-15-24(33)20-31(21-26-18-12-19-34-26)22-27-28(4-2)30-32(23-13-8-6-9-14-23)29(27)35-25-16-10-7-11-17-25/h3,6-14,16-19,24,33H,1,4-5,15,20-22H2,2H3/t24-/m0/s1
InChIKeyDWGFRUGOAZKTAF-DEOSSOPVSA-N
XLogP6.15
TPSA63.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 93220013
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
CID 46029413
(2R)-1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
CID 93224496
(2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol
CID 93217867
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93224493
1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 46029359
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46029406
(2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93218257
1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46026653
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93224366
1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 46025997
1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 46026649

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol (CID 93224488) is (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1.
What is the InChIKey of (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The InChIKey is DWGFRUGOAZKTAF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-3-5-15-24(33)20-31(21-26-18-12-19-34-26)22-27-28(4-2)30-32(23-13-8-6-9-14-23)29(27)35-25-16-10-7-11-17-25/h3,6-14,16-19,24,33H,1,4-5,15,20-22H2,2H3/t24-/m0/s1.
What are the key properties of (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol has a molecular weight of 471.60 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93224488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).