[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate

C27H34FN3O4 — CID 93219811

IUPAC[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1
InChIInChI=1S/C27H34FN3O4/c1-4-9-25(33)34-19-22(32)17-31(16-5-2)18-24-26(20-10-7-6-8-11-20)29-30(3)27(24)35-23-14-12-21(28)13-15-23/h6-8,10-15,22,32H,4-5,9,16-19H2,1-3H3/t22-/m1/s1
InChIKeyHKQQXNUHUKYEOK-JOCHJYFZSA-N
MW483.58 g/mol
LogP4.93
Rot. Bonds13

About [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate

[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate (PubChem CID 93219811) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate
PubChem CID93219811
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1
InChIInChI=1S/C27H34FN3O4/c1-4-9-25(33)34-19-22(32)17-31(16-5-2)18-24-26(20-10-7-6-8-11-20)29-30(3)27(24)35-23-14-12-21(28)13-15-23/h6-8,10-15,22,32H,4-5,9,16-19H2,1-3H3/t22-/m1/s1
InChIKeyHKQQXNUHUKYEOK-JOCHJYFZSA-N
XLogP4.93
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46026543
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46026539
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93219785
[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
CID 93219440
[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
CID 93219515
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hexan-2-ol
CID 93222991
1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46026455
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol
CID 42843240
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol
CID 93224153
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 46026518
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
CID 46028400

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate (CID 93219811) is [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1.
What is the InChIKey of [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate?
The InChIKey is HKQQXNUHUKYEOK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-4-9-25(33)34-19-22(32)17-31(16-5-2)18-24-26(20-10-7-6-8-11-20)29-30(3)27(24)35-23-14-12-21(28)13-15-23/h6-8,10-15,22,32H,4-5,9,16-19H2,1-3H3/t22-/m1/s1.
What are the key properties of [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate?
[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate has a molecular weight of 483.58 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93219811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).