(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol

C26H35N3O3 — CID 93217743

IUPAC(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1CN(CCOC)C[C@@H](O)CC
InChIInChI=1S/C26H35N3O3/c1-5-22(30)18-28(16-17-31-4)19-24-25(6-2)27-29(21-10-8-7-9-11-21)26(24)32-23-14-12-20(3)13-15-23/h7-15,22,30H,5-6,16-19H2,1-4H3/t22-/m0/s1
InChIKeyHAOXWJNQSRGYDH-QFIPXVFZSA-N
MW437.58 g/mol
LogP4.75
Rot. Bonds12

About (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol

(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol (PubChem CID 93217743) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
PubChem CID93217743
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1CN(CCOC)C[C@@H](O)CC
InChIInChI=1S/C26H35N3O3/c1-5-22(30)18-28(16-17-31-4)19-24-25(6-2)27-29(21-10-8-7-9-11-21)26(24)32-23-14-12-20(3)13-15-23/h7-15,22,30H,5-6,16-19H2,1-4H3/t22-/m0/s1
InChIKeyHAOXWJNQSRGYDH-QFIPXVFZSA-N
XLogP4.75
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93217739
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 46025753
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 46028267
(2S)-1-methoxy-3-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93230561
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217696
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93230543
(2R)-1-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218014
1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 46028273
(2R)-1-ethoxy-3-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93217572
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93224483
(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93224472
1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 46029352

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol?
The IUPAC name of (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol (CID 93217743) is (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol?
The canonical SMILES for (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1CN(CCOC)C[C@@H](O)CC.
What is the InChIKey of (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol?
The InChIKey is HAOXWJNQSRGYDH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-5-22(30)18-28(16-17-31-4)19-24-25(6-2)27-29(21-10-8-7-9-11-21)26(24)32-23-14-12-20(3)13-15-23/h7-15,22,30H,5-6,16-19H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol?
(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 4.75, 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-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol is sourced from PubChem (CID 93217743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).