(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol

C25H33N3O2 — CID 93219333

IUPAC(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
SMILESCC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C
InChIInChI=1S/C25H33N3O2/c1-6-21(29)16-28(18(2)3)17-23-24(20-12-8-7-9-13-20)26-27(5)25(23)30-22-14-10-11-19(4)15-22/h7-15,18,21,29H,6,16-17H2,1-5H3/t21-/m0/s1
InChIKeyPEEPSRFFWLZPST-NRFANRHFSA-N
MW407.56 g/mol
LogP5.17
Rot. Bonds9

About (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol

(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol (PubChem CID 93219333) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
PubChem CID93219333
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
SMILESCC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C
InChIInChI=1S/C25H33N3O2/c1-6-21(29)16-28(18(2)3)17-23-24(20-12-8-7-9-13-20)26-27(5)25(23)30-22-14-10-11-19(4)15-22/h7-15,18,21,29H,6,16-17H2,1-5H3/t21-/m0/s1
InChIKeyPEEPSRFFWLZPST-NRFANRHFSA-N
XLogP5.17
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?
The IUPAC name of (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol (CID 93219333) is (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol.
What is the SMILES notation for (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?
The canonical SMILES for (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol is CC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C.
What is the InChIKey of (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?
The InChIKey is PEEPSRFFWLZPST-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-6-21(29)16-28(18(2)3)17-23-24(20-12-8-7-9-13-20)26-27(5)25(23)30-22-14-10-11-19(4)15-22/h7-15,18,21,29H,6,16-17H2,1-5H3/t21-/m0/s1.
What are the key properties of (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?
(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol has a molecular weight of 407.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol is sourced from PubChem (CID 93219333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).