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

C28H36FN3O3 — CID 93217781

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

(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93217781) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is (2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 93217781
• Molecular Formula: C28H36FN3O3
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.27
• IUPAC Name: (2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H](O)COCC(C)C)C1CC1
• InChI: InChI=1S/C28H36FN3O3/c1-4-26-24(17-31(21-14-15-21)16-23(33)19-34-18-20(2)3)28(35-27-13-9-8-12-25(27)29)32(30-26)22-10-6-5-7-11-22/h5-13,20-21,23,33H,4,14-19H2,1-3H3/t23-/m1/s1
• InChIKey: CITWIFMYSWVGCQ-HSZRJFAPSA-N
• XLogP: 5.36
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 93217781) is (2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

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

The canonical SMILES for (2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H](O)COCC(C)C)C1CC1.

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

The InChIKey is CITWIFMYSWVGCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-4-26-24(17-31(21-14-15-21)16-23(33)19-34-18-20(2)3)28(35-27-13-9-8-12-25(27)29)32(30-26)22-10-6-5-7-11-22/h5-13,20-21,23,33H,4,14-19H2,1-3H3/t23-/m1/s1.

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

(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 481.61 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93217781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).