2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol

C28H29F2N3O2 — CID 42843139

IUPAC2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(O)c1ccccc1
InChIInChI=1S/C28H29F2N3O2/c1-3-16-32(19-26(34)21-10-6-4-7-11-21)18-24-20(2)31-33(23-12-8-5-9-13-23)28(24)35-27-15-14-22(29)17-25(27)30/h4-15,17,26,34H,3,16,18-19H2,1-2H3
InChIKeyGWMMWMQTYCFEDH-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.20
Rot. Bonds10

About 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol

2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol (PubChem CID 42843139) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
PubChem CID42843139
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(O)c1ccccc1
InChIInChI=1S/C28H29F2N3O2/c1-3-16-32(19-26(34)21-10-6-4-7-11-21)18-24-20(2)31-33(23-12-8-5-9-13-23)28(24)35-27-15-14-22(29)17-25(27)30/h4-15,17,26,34H,3,16,18-19H2,1-2H3
InChIKeyGWMMWMQTYCFEDH-UHFFFAOYSA-N
XLogP6.20
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
CID 42843128
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol
CID 42843264
(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
CID 93218118
1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 42845306
(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-[[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
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230911
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441
(2S)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217442

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol?
The IUPAC name of 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol (CID 42843139) is 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol.
What is the SMILES notation for 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol?
The canonical SMILES for 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol is CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(O)c1ccccc1.
What is the InChIKey of 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol?
The InChIKey is GWMMWMQTYCFEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-3-16-32(19-26(34)21-10-6-4-7-11-21)18-24-20(2)31-33(23-12-8-5-9-13-23)28(24)35-27-15-14-22(29)17-25(27)30/h4-15,17,26,34H,3,16,18-19H2,1-2H3.
What are the key properties of 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol?
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol has a molecular weight of 477.56 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol is sourced from PubChem (CID 42843139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).