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

C27H33F2N3O2 — CID 93224182

IUPAC(2R)-1-[[5-(2,4-difluorophenoxy)-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(F)cc1F)CC(C)C
InChIInChI=1S/C27H33F2N3O2/c1-5-6-12-22(33)17-32(16-19(2)3)18-23-26(20-10-8-7-9-11-20)30-31(4)27(23)34-25-14-13-21(28)15-24(25)29/h5,7-11,13-15,19,22,33H,1,6,12,16-18H2,2-4H3/t22-/m1/s1
InChIKeyGTWCTSNPFFSZGT-JOCHJYFZSA-N
MW469.58 g/mol
LogP5.94
Rot. Bonds12

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

(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (PubChem CID 93224182) has the molecular formula C27H33F2N3O2 and a molecular weight of 469.58 g/mol. Its IUPAC name is (2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
PubChem CID93224182
Molecular FormulaC27H33F2N3O2
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name(2R)-1-[[5-(2,4-difluorophenoxy)-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(F)cc1F)CC(C)C
InChIInChI=1S/C27H33F2N3O2/c1-5-6-12-22(33)17-32(16-19(2)3)18-23-26(20-10-8-7-9-11-20)30-31(4)27(23)34-25-14-13-21(28)15-24(25)29/h5,7-11,13-15,19,22,33H,1,6,12,16-18H2,2-4H3/t22-/m1/s1
InChIKeyGTWCTSNPFFSZGT-JOCHJYFZSA-N
XLogP5.94
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.94
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

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46026361
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224181
(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
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46026180
(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93219419
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764
(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-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42843224
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46026155
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
CID 46026075

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (CID 93224182) is (2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[[5-(2,4-difluorophenoxy)-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(F)cc1F)CC(C)C.
What is the InChIKey of (2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The InChIKey is GTWCTSNPFFSZGT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33F2N3O2/c1-5-6-12-22(33)17-32(16-19(2)3)18-23-26(20-10-8-7-9-11-20)30-31(4)27(23)34-25-14-13-21(28)15-24(25)29/h5,7-11,13-15,19,22,33H,1,6,12,16-18H2,2-4H3/t22-/m1/s1.
What are the key properties of (2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol has a molecular weight of 469.58 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93224182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).