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

C27H34FN3O3 — CID 46030296

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

1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 46030296) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 46030296
• Molecular Formula: C27H34FN3O3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.26
• IUPAC Name: 1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(CC(O)COC(C)C)CC1CC1
• InChI: InChI=1S/C27H34FN3O3/c1-19(2)33-18-24(32)16-30(15-21-9-10-21)17-26-20(3)29-31(23-7-5-4-6-8-23)27(26)34-25-13-11-22(28)12-14-25/h4-8,11-14,19,21,24,32H,9-10,15-18H2,1-3H3
• InChIKey: HHYXBQPVSFEBMX-UHFFFAOYSA-N
• XLogP: 5.11
• 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	467.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 46030296) is 1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

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

The canonical SMILES for 1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(CC(O)COC(C)C)CC1CC1.

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

The InChIKey is HHYXBQPVSFEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-19(2)33-18-24(32)16-30(15-21-9-10-21)17-26-20(3)29-31(23-7-5-4-6-8-23)27(26)34-25-13-11-22(28)12-14-25/h4-8,11-14,19,21,24,32H,9-10,15-18H2,1-3H3.

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

1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 467.59 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 46030296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).