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

C25H31F2N3O2 — CID 93218162

IUPAC(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
SMILESCCC[C@@H](O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F
InChIInChI=1S/C25H31F2N3O2/c1-4-9-21(31)16-29(14-5-2)17-22-18(3)28-30(20-10-7-6-8-11-20)25(22)32-24-13-12-19(26)15-23(24)27/h6-8,10-13,15,21,31H,4-5,9,14,16-17H2,1-3H3/t21-/m1/s1
InChIKeyXWCNFIUOXHTVNS-OAQYLSRUSA-N
MW443.54 g/mol
LogP5.62
Rot. Bonds11

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

(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol (PubChem CID 93218162) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
PubChem CID93218162
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
SMILESCCC[C@@H](O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F
InChIInChI=1S/C25H31F2N3O2/c1-4-9-21(31)16-29(14-5-2)17-22-18(3)28-30(20-10-7-6-8-11-20)25(22)32-24-13-12-19(26)15-23(24)27/h6-8,10-13,15,21,31H,4-5,9,14,16-17H2,1-3H3/t21-/m1/s1
InChIKeyXWCNFIUOXHTVNS-OAQYLSRUSA-N
XLogP5.62
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
CID 42843139
(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
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46025514
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 42843178
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93218210
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
CID 42843128
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218199
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol?
The IUPAC name of (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol (CID 93218162) is (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol?
The canonical SMILES for (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol is CCC[C@@H](O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F.
What is the InChIKey of (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol?
The InChIKey is XWCNFIUOXHTVNS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-4-9-21(31)16-29(14-5-2)17-22-18(3)28-30(20-10-7-6-8-11-20)25(22)32-24-13-12-19(26)15-23(24)27/h6-8,10-13,15,21,31H,4-5,9,14,16-17H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol?
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol has a molecular weight of 443.54 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol is sourced from PubChem (CID 93218162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).