(3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C17H22FN3O2 — CID 134700612

About (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134700612) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 134700612
• Molecular Formula: C17H22FN3O2
• Molecular Weight: 319.38 g/mol
• Exact Mass: 319.17
• IUPAC Name: (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• SMILES: COc1ccc(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@@H](O)C2)cc1F
• InChI: InChI=1S/C17H22FN3O2/c1-11-5-14(20-19-11)7-13-9-21(10-16(13)22)8-12-3-4-17(23-2)15(18)6-12/h3-6,13,16,22H,7-10H2,1-2H3,(H,19,20)/t13-,16+/m1/s1
• InChIKey: BRQSFKUGCHPWSV-CJNGLKHVSA-N
• XLogP: 1.90
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.38
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134700612) is (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is COc1ccc(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@@H](O)C2)cc1F.

What is the InChIKey of (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The InChIKey is BRQSFKUGCHPWSV-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-11-5-14(20-19-11)7-13-9-21(10-16(13)22)8-12-3-4-17(23-2)15(18)6-12/h3-6,13,16,22H,7-10H2,1-2H3,(H,19,20)/t13-,16+/m1/s1.

What are the key properties of (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

(3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 319.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134700612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).