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

C31H34FN3O3 — CID 46025741

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

1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46025741) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is 1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
• PubChem CID: 46025741
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: 1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
• SMILES: CCc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(CC(O)COCc1ccccc1)C1CC1
• InChI: InChI=1S/C31H34FN3O3/c1-2-30-29(20-34(25-16-17-25)19-27(36)22-37-21-23-10-5-3-6-11-23)31(38-28-15-9-12-24(32)18-28)35(33-30)26-13-7-4-8-14-26/h3-15,18,25,27,36H,2,16-17,19-22H2,1H3
• InChIKey: GNYFCRAJPJPWES-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 46025741) is 1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

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

The canonical SMILES for 1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is CCc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(CC(O)COCc1ccccc1)C1CC1.

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

The InChIKey is GNYFCRAJPJPWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-2-30-29(20-34(25-16-17-25)19-27(36)22-37-21-23-10-5-3-6-11-23)31(38-28-15-9-12-24(32)18-28)35(33-30)26-13-7-4-8-14-26/h3-15,18,25,27,36H,2,16-17,19-22H2,1H3.

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

1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 515.63 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46025741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).