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

C26H32FN3O4 — CID 93230659

IUPAC(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1
InChIInChI=1S/C26H32FN3O4/c1-4-14-33-19-23(31)17-29(13-15-32-3)18-25-20(2)28-30(22-10-6-5-7-11-22)26(25)34-24-12-8-9-21(27)16-24/h4-12,16,23,31H,1,13-15,17-19H2,2-3H3/t23-/m0/s1
InChIKeyKYGOYQUGVDEVAR-QHCPKHFHSA-N
MW469.56 g/mol
LogP4.12
Rot. Bonds14

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

(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93230659) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93230659
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1
InChIInChI=1S/C26H32FN3O4/c1-4-14-33-19-23(31)17-29(13-15-32-3)18-25-20(2)28-30(22-10-6-5-7-11-22)26(25)34-24-12-8-9-21(27)16-24/h4-12,16,23,31H,1,13-15,17-19H2,2-3H3/t23-/m0/s1
InChIKeyKYGOYQUGVDEVAR-QHCPKHFHSA-N
XLogP4.12
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.12
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-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-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

(2R)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230979
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93230649
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93230644
(2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93217958
1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46032025
(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93220087
(2S)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93227407
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
(2R)-1-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218014
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 93230666
1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 42843163
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218372

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol (CID 93230659) is (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1.
What is the InChIKey of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is KYGOYQUGVDEVAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-4-14-33-19-23(31)17-29(13-15-32-3)18-25-20(2)28-30(22-10-6-5-7-11-22)26(25)34-24-12-8-9-21(27)16-24/h4-12,16,23,31H,1,13-15,17-19H2,2-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 469.56 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93230659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).