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

C27H34FN3O2 — CID 46026361

IUPAC1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C
InChIInChI=1S/C27H34FN3O2/c1-5-6-14-22(32)18-31(17-20(2)3)19-23-26(21-12-8-7-9-13-21)29-30(4)27(23)33-25-16-11-10-15-24(25)28/h5,7-13,15-16,20,22,32H,1,6,14,17-19H2,2-4H3
InChIKeyJEBDXFMBQSHPGM-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.80
Rot. Bonds12

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

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (PubChem CID 46026361) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
PubChem CID46026361
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C
InChIInChI=1S/C27H34FN3O2/c1-5-6-14-22(32)18-31(17-20(2)3)19-23-26(21-12-8-7-9-13-21)29-30(4)27(23)33-25-16-11-10-15-24(25)28/h5,7-13,15-16,20,22,32H,1,6,14,17-19H2,2-4H3
InChIKeyJEBDXFMBQSHPGM-UHFFFAOYSA-N
XLogP5.80
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93224182
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93219118
(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219444
(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93219419
(2S)-1-butoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93222857
[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
CID 93219440
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46026180
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42843224
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224181
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 46026380
(2R)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93219452

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The IUPAC name of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (CID 46026361) is 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The canonical SMILES for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C.
What is the InChIKey of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The InChIKey is JEBDXFMBQSHPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-5-6-14-22(32)18-31(17-20(2)3)19-23-26(21-12-8-7-9-13-21)29-30(4)27(23)33-25-16-11-10-15-24(25)28/h5,7-13,15-16,20,22,32H,1,6,14,17-19H2,2-4H3.
What are the key properties of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol has a molecular weight of 451.59 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 46026361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).