(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol

C27H37N3O3 — CID 93230881

IUPAC(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C
InChIInChI=1S/C27H37N3O3/c1-6-26-25(18-29(20(3)4)17-23(31)19-32-7-2)27(33-24-15-13-21(5)14-16-24)30(28-26)22-11-9-8-10-12-22/h8-16,20,23,31H,6-7,17-19H2,1-5H3/t23-/m1/s1
InChIKeyZCQMRZGJTJRQSN-HSZRJFAPSA-N
MW451.61 g/mol
LogP5.14
Rot. Bonds12

About (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol

(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol (PubChem CID 93230881) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
PubChem CID93230881
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C
InChIInChI=1S/C27H37N3O3/c1-6-26-25(18-29(20(3)4)17-23(31)19-32-7-2)27(33-24-15-13-21(5)14-16-24)30(28-26)22-11-9-8-10-12-22/h8-16,20,23,31H,6-7,17-19H2,1-5H3/t23-/m1/s1
InChIKeyZCQMRZGJTJRQSN-HSZRJFAPSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 46031982
1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol
CID 46029339
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98632670
(2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93224435
(2R)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol
CID 93230236
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93230219
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
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93224413
1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 46029352
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230281
1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46025774

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?
The IUPAC name of (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol (CID 93230881) is (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?
The canonical SMILES for (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol is CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C.
What is the InChIKey of (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?
The InChIKey is ZCQMRZGJTJRQSN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-6-26-25(18-29(20(3)4)17-23(31)19-32-7-2)27(33-24-15-13-21(5)14-16-24)30(28-26)22-11-9-8-10-12-22/h8-16,20,23,31H,6-7,17-19H2,1-5H3/t23-/m1/s1.
What are the key properties of (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?
(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 451.61 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 93230881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).