(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

C28H34FN3O4 — CID 93227529

IUPAC(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C28H34FN3O4/c1-3-15-34-20-24(33)17-31(18-26-10-7-16-35-26)19-27-21(2)30-32(23-8-5-4-6-9-23)28(27)36-25-13-11-22(29)12-14-25/h3-6,8-9,11-14,24,26,33H,1,7,10,15-20H2,2H3/t24-,26-/m0/s1
InChIKeyRPSRGBMHEFOAPL-AHWVRZQESA-N
MW495.60 g/mol
LogP4.66
Rot. Bonds13

About (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93227529) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93227529
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C28H34FN3O4/c1-3-15-34-20-24(33)17-31(18-26-10-7-16-35-26)19-27-21(2)30-32(23-8-5-4-6-9-23)28(27)36-25-13-11-22(29)12-14-25/h3-6,8-9,11-14,24,26,33H,1,7,10,15-20H2,2H3/t24-,26-/m0/s1
InChIKeyRPSRGBMHEFOAPL-AHWVRZQESA-N
XLogP4.66
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol with MolForge

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Related Compounds

(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93217838
1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46030293
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 129421360
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98630861
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 46025702
(2R)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]hex-5-en-2-ol
CID 93230601
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-methoxypropan-2-ol
CID 46031933
(2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93222939
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol
CID 93218323
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]hexan-2-ol
CID 129421167
(2S)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217914
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46025793

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 93227529) is (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1.
What is the InChIKey of (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is RPSRGBMHEFOAPL-AHWVRZQESA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-3-15-34-20-24(33)17-31(18-26-10-7-16-35-26)19-27-21(2)30-32(23-8-5-4-6-9-23)28(27)36-25-13-11-22(29)12-14-25/h3-6,8-9,11-14,24,26,33H,1,7,10,15-20H2,2H3/t24-,26-/m0/s1.
What are the key properties of (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 495.60 g/mol, XLogP of 4.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93227529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).