(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol

C27H33F2N3O3 — CID 93218199

About (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol

(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93218199) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 93218199
• Molecular Formula: C27H33F2N3O3
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.25
• IUPAC Name: (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1CN(CC1CC1)C[C@@H](O)COC(C)C
• InChI: InChI=1S/C27H33F2N3O3/c1-18(2)34-17-23(33)15-31(14-20-9-10-20)16-24-19(3)30-32(22-7-5-4-6-8-22)27(24)35-26-12-11-21(28)13-25(26)29/h4-8,11-13,18,20,23,33H,9-10,14-17H2,1-3H3/t23-/m1/s1
• InChIKey: HBOCDSWJKLFJOM-HSZRJFAPSA-N
• XLogP: 5.25
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?

The IUPAC name of (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 93218199) is (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

What is the SMILES notation for (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?

The canonical SMILES for (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1CN(CC1CC1)C[C@@H](O)COC(C)C.

What is the InChIKey of (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?

The InChIKey is HBOCDSWJKLFJOM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33F2N3O3/c1-18(2)34-17-23(33)15-31(14-20-9-10-20)16-24-19(3)30-32(22-7-5-4-6-8-22)27(24)35-26-12-11-21(28)13-25(26)29/h4-8,11-13,18,20,23,33H,9-10,14-17H2,1-3H3/t23-/m1/s1.

What are the key properties of (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?

(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 485.58 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93218199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).