(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol

C27H34FN3O3 — CID 93217784

IUPAC(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@H](O)CC)C[C@@H]1CCCO1
InChIInChI=1S/C27H34FN3O3/c1-3-21(32)17-30(18-22-13-10-16-33-22)19-23-25(4-2)29-31(20-11-6-5-7-12-20)27(23)34-26-15-9-8-14-24(26)28/h5-9,11-12,14-15,21-22,32H,3-4,10,13,16-19H2,1-2H3/t21-,22+/m1/s1
InChIKeyJYRMCIYFTBHTJM-YADHBBJMSA-N
MW467.59 g/mol
LogP5.12
Rot. Bonds11

About (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol

(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol (PubChem CID 93217784) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol
PubChem CID93217784
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@H](O)CC)C[C@@H]1CCCO1
InChIInChI=1S/C27H34FN3O3/c1-3-21(32)17-30(18-22-13-10-16-33-22)19-23-25(4-2)29-31(20-11-6-5-7-12-20)27(23)34-26-15-9-8-14-24(26)28/h5-9,11-12,14-15,21-22,32H,3-4,10,13,16-19H2,1-2H3/t21-,22+/m1/s1
InChIKeyJYRMCIYFTBHTJM-YADHBBJMSA-N
XLogP5.12
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 98631039
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol
CID 42843115
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93217719
3-ethyl-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136156
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93217838
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 129421360
1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 42843080
(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93222761
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 46025702
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol?
The IUPAC name of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol (CID 93217784) is (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol.
What is the SMILES notation for (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol?
The canonical SMILES for (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@H](O)CC)C[C@@H]1CCCO1.
What is the InChIKey of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol?
The InChIKey is JYRMCIYFTBHTJM-YADHBBJMSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-3-21(32)17-30(18-22-13-10-16-33-22)19-23-25(4-2)29-31(20-11-6-5-7-12-20)27(23)34-26-15-9-8-14-24(26)28/h5-9,11-12,14-15,21-22,32H,3-4,10,13,16-19H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol?
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol has a molecular weight of 467.59 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol is sourced from PubChem (CID 93217784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).