1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol

C25H31F2N3O4 — CID 46032055

IUPAC1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
SMILESCCOCC(O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1
InChIInChI=1S/C25H31F2N3O4/c1-4-33-17-22(31)15-29(13-14-32-3)16-24-18(2)28-30(21-9-5-19(26)6-10-21)25(24)34-23-11-7-20(27)8-12-23/h5-12,22,31H,4,13-17H2,1-3H3
InChIKeyTYGMKBYUHSRRLF-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.10
Rot. Bonds13

About 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol

1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol (PubChem CID 46032055) has the molecular formula C25H31F2N3O4 and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
PubChem CID46032055
Molecular FormulaC25H31F2N3O4
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Name1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
SMILESCCOCC(O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1
InChIInChI=1S/C25H31F2N3O4/c1-4-33-17-22(31)15-29(13-14-32-3)16-24-18(2)28-30(21-9-5-19(26)6-10-21)25(24)34-23-11-7-20(27)8-12-23/h5-12,22,31H,4,13-17H2,1-3H3
InChIKeyTYGMKBYUHSRRLF-UHFFFAOYSA-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-ethoxy-3-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93230928
(2R)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93231027
1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 46032048
1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 46032051
(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93231020
(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
CID 93218118
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-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230979
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
(2S)-1-methoxy-3-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93230561
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 46025753

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol?
The IUPAC name of 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol (CID 46032055) is 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol.
What is the SMILES notation for 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol?
The canonical SMILES for 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol is CCOCC(O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1.
What is the InChIKey of 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol?
The InChIKey is TYGMKBYUHSRRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O4/c1-4-33-17-22(31)15-29(13-14-32-3)16-24-18(2)28-30(21-9-5-19(26)6-10-21)25(24)34-23-11-7-20(27)8-12-23/h5-12,22,31H,4,13-17H2,1-3H3.
What are the key properties of 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol?
1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-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 1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol is sourced from PubChem (CID 46032055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).