(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol

C31H37N3O3 — CID 99732788

IUPAC(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESCC[C@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@@H](O)Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-5-23(2)34(21-26(35)20-24-14-8-6-9-15-24)22-27-30(25-16-10-7-11-17-25)32-33(3)31(27)37-29-19-13-12-18-28(29)36-4/h6-19,23,26,35H,5,20-22H2,1-4H3/t23-,26-/m0/s1
InChIKeyCJHGTQUQRFRYBS-OZXSUGGESA-N
MW499.66 g/mol
LogP6.09
Rot. Bonds12

About (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol

(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 99732788) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
PubChem CID99732788
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESCC[C@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@@H](O)Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-5-23(2)34(21-26(35)20-24-14-8-6-9-15-24)22-27-30(25-16-10-7-11-17-25)32-33(3)31(27)37-29-19-13-12-18-28(29)36-4/h6-19,23,26,35H,5,20-22H2,1-4H3/t23-,26-/m0/s1
InChIKeyCJHGTQUQRFRYBS-OZXSUGGESA-N
XLogP6.09
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93219000
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 93222829
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93219022
1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026206
1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46026269
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46026180
1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea
CID 93136484
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol
CID 46025462
(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93218507
(2R)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93218964
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51069846

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol (CID 99732788) is (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol is CC[C@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@@H](O)Cc1ccccc1.
What is the InChIKey of (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is CJHGTQUQRFRYBS-OZXSUGGESA-N. The full InChI is InChI=1S/C31H37N3O3/c1-5-23(2)34(21-26(35)20-24-14-8-6-9-15-24)22-27-30(25-16-10-7-11-17-25)32-33(3)31(27)37-29-19-13-12-18-28(29)36-4/h6-19,23,26,35H,5,20-22H2,1-4H3/t23-,26-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 499.66 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 99732788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).