(2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol

C28H37N3O3 — CID 93219355

About (2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol

(2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93219355) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 93219355
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: (2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: Cc1cccc(Oc2c(CN(C[C@@H](O)COCC(C)C)C3CC3)c(-c3ccccc3)nn2C)c1
• InChI: InChI=1S/C28H37N3O3/c1-20(2)18-33-19-24(32)16-31(23-13-14-23)17-26-27(22-10-6-5-7-11-22)29-30(4)28(26)34-25-12-8-9-21(3)15-25/h5-12,15,20,23-24,32H,13-14,16-19H2,1-4H3/t24-/m1/s1
• InChIKey: OCAFUBNEJYIGEN-XMMPIXPASA-N
• XLogP: 5.19
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 93219355) is (2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

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

The canonical SMILES for (2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is Cc1cccc(Oc2c(CN(C[C@@H](O)COCC(C)C)C3CC3)c(-c3ccccc3)nn2C)c1.

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

The InChIKey is OCAFUBNEJYIGEN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H37N3O3/c1-20(2)18-33-19-24(32)16-31(23-13-14-23)17-26-27(22-10-6-5-7-11-22)29-30(4)28(26)34-25-12-8-9-21(3)15-25/h5-12,15,20,23-24,32H,13-14,16-19H2,1-4H3/t24-/m1/s1.

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

(2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 463.62 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93219355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).