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

C29H32FN3O4 — CID 93219650

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

(2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 93219650) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is (2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• PubChem CID: 93219650
• Molecular Formula: C29H32FN3O4
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.24
• IUPAC Name: (2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• SMILES: Cn1nc(-c2ccccc2)c(CN(CC2CC2)C[C@@H](O)COCc2ccco2)c1Oc1cccc(F)c1
• InChI: InChI=1S/C29H32FN3O4/c1-32-29(37-25-10-5-9-23(30)15-25)27(28(31-32)22-7-3-2-4-8-22)18-33(16-21-12-13-21)17-24(34)19-35-20-26-11-6-14-36-26/h2-11,14-15,21,24,34H,12-13,16-20H2,1H3/t24-/m1/s1
• InChIKey: OAJPBJDNVYUPCY-XMMPIXPASA-N
• XLogP: 5.40
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 93219650) is (2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

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

The canonical SMILES for (2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is Cn1nc(-c2ccccc2)c(CN(CC2CC2)C[C@@H](O)COCc2ccco2)c1Oc1cccc(F)c1.

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

The InChIKey is OAJPBJDNVYUPCY-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-32-29(37-25-10-5-9-23(30)15-25)27(28(31-32)22-7-3-2-4-8-22)18-33(16-21-12-13-21)17-24(34)19-35-20-26-11-6-14-36-26/h2-11,14-15,21,24,34H,12-13,16-20H2,1H3/t24-/m1/s1.

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

(2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 505.59 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 93219650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).