(2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol

C30H33N3O2 — CID 93218437

About (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol

(2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 93218437) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
• PubChem CID: 93218437
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
• SMILES: Cc1cccc(Oc2c(CN(C[C@@H](O)Cc3ccccc3)C3CC3)c(C)nn2-c2ccccc2)c1
• InChI: InChI=1S/C30H33N3O2/c1-22-10-9-15-28(18-22)35-30-29(23(2)31-33(30)26-13-7-4-8-14-26)21-32(25-16-17-25)20-27(34)19-24-11-5-3-6-12-24/h3-15,18,25,27,34H,16-17,19-21H2,1-2H3/t27-/m0/s1
• InChIKey: LTDMMPARNXPNNL-MHZLTWQESA-N
• XLogP: 5.85
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?

The IUPAC name of (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol (CID 93218437) is (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol.

What is the SMILES notation for (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?

The canonical SMILES for (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol is Cc1cccc(Oc2c(CN(C[C@@H](O)Cc3ccccc3)C3CC3)c(C)nn2-c2ccccc2)c1.

What is the InChIKey of (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?

The InChIKey is LTDMMPARNXPNNL-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33N3O2/c1-22-10-9-15-28(18-22)35-30-29(23(2)31-33(30)26-13-7-4-8-14-26)21-32(25-16-17-25)20-27(34)19-24-11-5-3-6-12-24/h3-15,18,25,27,34H,16-17,19-21H2,1-2H3/t27-/m0/s1.

What are the key properties of (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?

(2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 467.61 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93218437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).