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

C27H36FN3O3 — CID 93230219

IUPAC(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(C[C@H](O)COC(C)C)C(C)C
InChIInChI=1S/C27H36FN3O3/c1-6-26-25(17-30(19(2)3)16-23(32)18-33-20(4)5)27(34-24-14-12-21(28)13-15-24)31(29-26)22-10-8-7-9-11-22/h7-15,19-20,23,32H,6,16-18H2,1-5H3/t23-/m0/s1
InChIKeyRTSOXBRVGHZHTN-QHCPKHFHSA-N
MW469.60 g/mol
LogP5.36
Rot. Bonds12

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

(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93230219) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID93230219
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(C[C@H](O)COC(C)C)C(C)C
InChIInChI=1S/C27H36FN3O3/c1-6-26-25(17-30(19(2)3)16-23(32)18-33-20(4)5)27(34-24-14-12-21(28)13-15-24)31(29-26)22-10-8-7-9-11-22/h7-15,19-20,23,32H,6,16-18H2,1-5H3/t23-/m0/s1
InChIKeyRTSOXBRVGHZHTN-QHCPKHFHSA-N
XLogP5.36
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol
CID 93230236
1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 42844296
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-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol
CID 46029339
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
(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93230881
1-butoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 46031982
(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93224472
(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93217969
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 46025821
(2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93224435

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (CID 93230219) is (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(C[C@H](O)COC(C)C)C(C)C.
What is the InChIKey of (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is RTSOXBRVGHZHTN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-6-26-25(17-30(19(2)3)16-23(32)18-33-20(4)5)27(34-24-14-12-21(28)13-15-24)31(29-26)22-10-8-7-9-11-22/h7-15,19-20,23,32H,6,16-18H2,1-5H3/t23-/m0/s1.
What are the key properties of (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 469.60 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93230219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).