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

C24H29F2N3O2 — CID 42845306

IUPAC1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)CC(O)CC
InChIInChI=1S/C24H29F2N3O2/c1-4-14-28(15-20(30)5-2)16-21-17(3)27-29(19-12-10-18(25)11-13-19)24(21)31-23-9-7-6-8-22(23)26/h6-13,20,30H,4-5,14-16H2,1-3H3
InChIKeyGEYJEUGCOVYLQV-UHFFFAOYSA-N
MW429.51 g/mol
LogP5.23
Rot. Bonds10

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

1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol (PubChem CID 42845306) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol
PubChem CID42845306
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)CC(O)CC
InChIInChI=1S/C24H29F2N3O2/c1-4-14-28(15-20(30)5-2)16-21-17(3)27-29(19-12-10-18(25)11-13-19)24(21)31-23-9-7-6-8-22(23)26/h6-13,20,30H,4-5,14-16H2,1-3H3
InChIKeyGEYJEUGCOVYLQV-UHFFFAOYSA-N
XLogP5.23
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
CID 42843139
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46025514
(2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 93231101
(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol
CID 93217352
(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93231020
(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230371
(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93230934
1-ethoxy-3-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 46029431
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46025513

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol?
The IUPAC name of 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol (CID 42845306) is 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol.
What is the SMILES notation for 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol?
The canonical SMILES for 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol is CCCN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)CC(O)CC.
What is the InChIKey of 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol?
The InChIKey is GEYJEUGCOVYLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O2/c1-4-14-28(15-20(30)5-2)16-21-17(3)27-29(19-12-10-18(25)11-13-19)24(21)31-23-9-7-6-8-22(23)26/h6-13,20,30H,4-5,14-16H2,1-3H3.
What are the key properties of 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol?
1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol has a molecular weight of 429.51 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol is sourced from PubChem (CID 42845306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).