(2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

C32H36FN3O3 — CID 93219897

About (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93219897) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
• PubChem CID: 93219897
• Molecular Formula: C32H36FN3O3
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.27
• IUPAC Name: (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
• SMILES: CC(C)c1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(C[C@H](O)COCc1ccccc1)C1CC1
• InChI: InChI=1S/C32H36FN3O3/c1-23(2)31-30(20-35(26-16-17-26)19-28(37)22-38-21-24-10-5-3-6-11-24)32(39-29-15-9-12-25(33)18-29)36(34-31)27-13-7-4-8-14-27/h3-15,18,23,26,28,37H,16-17,19-22H2,1-2H3/t28-/m0/s1
• InChIKey: SDBFNIDPDAACKD-NDEPHWFRSA-N
• XLogP: 6.47
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The IUPAC name of (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 93219897) is (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

What is the SMILES notation for (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The canonical SMILES for (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is CC(C)c1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(C[C@H](O)COCc1ccccc1)C1CC1.

What is the InChIKey of (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The InChIKey is SDBFNIDPDAACKD-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H36FN3O3/c1-23(2)31-30(20-35(26-16-17-26)19-28(37)22-38-21-24-10-5-3-6-11-24)32(39-29-15-9-12-25(33)18-29)36(34-31)27-13-7-4-8-14-27/h3-15,18,23,26,28,37H,16-17,19-22H2,1-2H3/t28-/m0/s1.

What are the key properties of (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

(2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 529.66 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93219897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).