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

C30H32FN3O3 — CID 46026397

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

1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 46026397) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
• PubChem CID: 46026397
• Molecular Formula: C30H32FN3O3
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
• SMILES: Cn1nc(-c2ccccc2)c(CN(CC(O)COc2ccccc2)CC2CC2)c1Oc1ccccc1F
• InChI: InChI=1S/C30H32FN3O3/c1-33-30(37-28-15-9-8-14-27(28)31)26(29(32-33)23-10-4-2-5-11-23)20-34(18-22-16-17-22)19-24(35)21-36-25-12-6-3-7-13-25/h2-15,22,24,35H,16-21H2,1H3
• InChIKey: AHHOTCCTJRLSRD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol (CID 46026397) is 1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol.

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

The canonical SMILES for 1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol is Cn1nc(-c2ccccc2)c(CN(CC(O)COc2ccccc2)CC2CC2)c1Oc1ccccc1F.

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

The InChIKey is AHHOTCCTJRLSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-33-30(37-28-15-9-8-14-27(28)31)26(29(32-33)23-10-4-2-5-11-23)20-34(18-22-16-17-22)19-24(35)21-36-25-12-6-3-7-13-25/h2-15,22,24,35H,16-21H2,1H3.

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

1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 501.60 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 46026397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).