(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol

C28H39N3O4 — CID 93224472

IUPAC(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
SMILESCCCN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H](O)COC(C)C
InChIInChI=1S/C28H39N3O4/c1-6-17-30(18-23(32)20-34-21(3)4)19-26-27(7-2)29-31(22-11-9-8-10-12-22)28(26)35-25-15-13-24(33-5)14-16-25/h8-16,21,23,32H,6-7,17-20H2,1-5H3/t23-/m1/s1
InChIKeyOEIVMPKBYHQLTR-HSZRJFAPSA-N
MW481.64 g/mol
LogP5.23
Rot. Bonds14

About (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol

(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93224472) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID93224472
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
SMILESCCCN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H](O)COC(C)C
InChIInChI=1S/C28H39N3O4/c1-6-17-30(18-23(32)20-34-21(3)4)19-26-27(7-2)29-31(22-11-9-8-10-12-22)28(26)35-25-15-13-24(33-5)14-16-25/h8-16,21,23,32H,6-7,17-20H2,1-5H3/t23-/m1/s1
InChIKeyOEIVMPKBYHQLTR-HSZRJFAPSA-N
XLogP5.23
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93224483
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46029406
(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
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 93224361
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46031704
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93224366
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 46025753
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93218315
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93230219
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217859
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol (CID 93224472) is (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol is CCCN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H](O)COC(C)C.
What is the InChIKey of (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is OEIVMPKBYHQLTR-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-6-17-30(18-23(32)20-34-21(3)4)19-26-27(7-2)29-31(22-11-9-8-10-12-22)28(26)35-25-15-13-24(33-5)14-16-25/h8-16,21,23,32H,6-7,17-20H2,1-5H3/t23-/m1/s1.
What are the key properties of (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol?
(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 481.64 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93224472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).