(2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol

C25H32FN3O3 — CID 93230236

IUPAC(2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(C[C@@H](O)COC)C(C)C
InChIInChI=1S/C25H32FN3O3/c1-5-24-23(16-28(18(2)3)15-21(30)17-31-4)25(32-22-13-11-19(26)12-14-22)29(27-24)20-9-7-6-8-10-20/h6-14,18,21,30H,5,15-17H2,1-4H3/t21-/m1/s1
InChIKeyVWJURHWSHVSZLE-OAQYLSRUSA-N
MW441.55 g/mol
LogP4.58
Rot. Bonds11

About (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol

(2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol (PubChem CID 93230236) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol
PubChem CID93230236
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name(2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(C[C@@H](O)COC)C(C)C
InChIInChI=1S/C25H32FN3O3/c1-5-24-23(16-28(18(2)3)15-21(30)17-31-4)25(32-22-13-11-19(26)12-14-22)29(27-24)20-9-7-6-8-10-20/h6-14,18,21,30H,5,15-17H2,1-4H3/t21-/m1/s1
InChIKeyVWJURHWSHVSZLE-OAQYLSRUSA-N
XLogP4.58
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93230219
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 46025753
1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol
CID 46029339
1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46025774
(2R)-1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol
CID 93224341
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46029384
1-butoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 46031982
(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93230881
(2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93224435
1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 42844296
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol
CID 46031893
(2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98631909

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol?
The IUPAC name of (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol (CID 93230236) is (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(C[C@@H](O)COC)C(C)C.
What is the InChIKey of (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol?
The InChIKey is VWJURHWSHVSZLE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-5-24-23(16-28(18(2)3)15-21(30)17-31-4)25(32-22-13-11-19(26)12-14-22)29(27-24)20-9-7-6-8-10-20/h6-14,18,21,30H,5,15-17H2,1-4H3/t21-/m1/s1.
What are the key properties of (2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol?
(2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol has a molecular weight of 441.55 g/mol, XLogP of 4.58, 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-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 93230236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).