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

C25H31F2N3O3 — CID 93231020

IUPAC(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C[C@H](O)COCC
InChIInChI=1S/C25H31F2N3O3/c1-4-13-29(15-22(31)17-32-5-2)16-24-18(3)28-30(21-11-9-19(26)10-12-21)25(24)33-23-8-6-7-20(27)14-23/h6-12,14,22,31H,4-5,13,15-17H2,1-3H3/t22-/m0/s1
InChIKeyQKTSHMOZZUXPFN-QFIPXVFZSA-N
MW459.54 g/mol
LogP4.86
Rot. Bonds12

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

(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol (PubChem CID 93231020) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol
PubChem CID93231020
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C[C@H](O)COCC
InChIInChI=1S/C25H31F2N3O3/c1-4-13-29(15-22(31)17-32-5-2)16-24-18(3)28-30(21-11-9-19(26)10-12-21)25(24)33-23-8-6-7-20(27)14-23/h6-12,14,22,31H,4-5,13,15-17H2,1-3H3/t22-/m0/s1
InChIKeyQKTSHMOZZUXPFN-QFIPXVFZSA-N
XLogP4.86
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
(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-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93230632
(2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93231003
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230659
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93230928
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 42843180
(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230994

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol?
The IUPAC name of (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol (CID 93231020) is (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol?
The canonical SMILES for (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol is CCCN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C[C@H](O)COCC.
What is the InChIKey of (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol?
The InChIKey is QKTSHMOZZUXPFN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-4-13-29(15-22(31)17-32-5-2)16-24-18(3)28-30(21-11-9-19(26)10-12-21)25(24)33-23-8-6-7-20(27)14-23/h6-12,14,22,31H,4-5,13,15-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol?
(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol has a molecular weight of 459.54 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol is sourced from PubChem (CID 93231020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).