(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol

C25H31F2N3O4 — CID 93218118

IUPAC(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F
InChIInChI=1S/C25H31F2N3O4/c1-4-33-17-21(31)15-29(12-13-32-3)16-22-18(2)28-30(20-8-6-5-7-9-20)25(22)34-24-11-10-19(26)14-23(24)27/h5-11,14,21,31H,4,12-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyFQFNWDHCWSFVOB-NRFANRHFSA-N
MW475.54 g/mol
LogP4.10
Rot. Bonds13

About (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol

(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol (PubChem CID 93218118) has the molecular formula C25H31F2N3O4 and a molecular weight of 475.54 g/mol. Its IUPAC name is (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
PubChem CID93218118
Molecular FormulaC25H31F2N3O4
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Name(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F
InChIInChI=1S/C25H31F2N3O4/c1-4-33-17-21(31)15-29(12-13-32-3)16-22-18(2)28-30(20-8-6-5-7-9-20)25(22)34-24-11-10-19(26)14-23(24)27/h5-11,14,21,31H,4,12-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyFQFNWDHCWSFVOB-NRFANRHFSA-N
XLogP4.10
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93218116
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93230928
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93218111
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93218210
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404
1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 46032055
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
CID 42843139
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93230649
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 46025784

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol (CID 93218118) is (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol is CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F.
What is the InChIKey of (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol?
The InChIKey is FQFNWDHCWSFVOB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31F2N3O4/c1-4-33-17-21(31)15-29(12-13-32-3)16-22-18(2)28-30(20-8-6-5-7-9-20)25(22)34-24-11-10-19(26)14-23(24)27/h5-11,14,21,31H,4,12-13,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol?
(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol has a molecular weight of 475.54 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 93218118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).