(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol

C28H38N4O3 — CID 93224153

IUPAC(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol
SMILESCCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1
InChIInChI=1S/C28H38N4O3/c1-4-14-32(20-24(33)19-31-15-17-34-18-16-31)21-26-27(23-8-6-5-7-9-23)29-30(3)28(26)35-25-12-10-22(2)11-13-25/h5-13,24,33H,4,14-21H2,1-3H3/t24-/m0/s1
InChIKeyBNRXGQQINYZXKV-DEOSSOPVSA-N
MW478.64 g/mol
LogP4.09
Rot. Bonds11

About (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol

(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 93224153) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol
PubChem CID93224153
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol
SMILESCCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1
InChIInChI=1S/C28H38N4O3/c1-4-14-32(20-24(33)19-31-15-17-34-18-16-31)21-26-27(23-8-6-5-7-9-23)29-30(3)28(26)35-25-12-10-22(2)11-13-25/h5-13,24,33H,4,14-21H2,1-3H3/t24-/m0/s1
InChIKeyBNRXGQQINYZXKV-DEOSSOPVSA-N
XLogP4.09
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol (CID 93224153) is (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol is CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1.
What is the InChIKey of (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is BNRXGQQINYZXKV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-4-14-32(20-24(33)19-31-15-17-34-18-16-31)21-26-27(23-8-6-5-7-9-23)29-30(3)28(26)35-25-12-10-22(2)11-13-25/h5-13,24,33H,4,14-21H2,1-3H3/t24-/m0/s1.
What are the key properties of (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol?
(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 478.64 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 93224153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).