(3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C19H26ClN3O3 — CID 134712962

About (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134712962) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 134712962
• Molecular Formula: C19H26ClN3O3
• Molecular Weight: 379.89 g/mol
• Exact Mass: 379.17
• IUPAC Name: (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• SMILES: CCOc1cc(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)c(Cl)cc1OC
• InChI: InChI=1S/C19H26ClN3O3/c1-4-26-19-7-13(16(20)8-18(19)25-3)9-23-10-14(17(24)11-23)6-15-5-12(2)21-22-15/h5,7-8,14,17,24H,4,6,9-11H2,1-3H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: IWOLWZBDQDKIQC-RHSMWYFYSA-N
• XLogP: 2.81
• TPSA: 70.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.89
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134712962) is (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is CCOc1cc(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)c(Cl)cc1OC.

What is the InChIKey of (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The InChIKey is IWOLWZBDQDKIQC-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-4-26-19-7-13(16(20)8-18(19)25-3)9-23-10-14(17(24)11-23)6-15-5-12(2)21-22-15/h5,7-8,14,17,24H,4,6,9-11H2,1-3H3,(H,21,22)/t14-,17-/m1/s1.

What are the key properties of (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

(3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 379.89 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134712962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).