(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol

C27H37N3O3 — CID 98632670

IUPAC(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC
InChIInChI=1S/C27H37N3O3/c1-6-21(4)29(17-24(31)19-32-7-2)18-26-22(5)28-30(23-11-9-8-10-12-23)27(26)33-25-15-13-20(3)14-16-25/h8-16,21,24,31H,6-7,17-19H2,1-5H3/t21-,24-/m1/s1
InChIKeyWTAKVRIEVMBHGD-ZJSXRUAMSA-N
MW451.61 g/mol
LogP5.28
Rot. Bonds12

About (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol

(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 98632670) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
PubChem CID98632670
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC
InChIInChI=1S/C27H37N3O3/c1-6-21(4)29(17-24(31)19-32-7-2)18-26-22(5)28-30(23-11-9-8-10-12-23)27(26)33-25-15-13-20(3)14-16-25/h8-16,21,24,31H,6-7,17-19H2,1-5H3/t21-,24-/m1/s1
InChIKeyWTAKVRIEVMBHGD-ZJSXRUAMSA-N
XLogP5.28
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-methoxypropan-2-ol
CID 98632772
(2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230584
(2S)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93230585
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230265
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
(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-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230281
(2R)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98630856
(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217248
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404
(2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 99731704
(2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 99730650

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The IUPAC name of (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (CID 98632670) is (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC.
What is the InChIKey of (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The InChIKey is WTAKVRIEVMBHGD-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-6-21(4)29(17-24(31)19-32-7-2)18-26-22(5)28-30(23-11-9-8-10-12-23)27(26)33-25-15-13-20(3)14-16-25/h8-16,21,24,31H,6-7,17-19H2,1-5H3/t21-,24-/m1/s1.
What are the key properties of (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 451.61 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 98632670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).