(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C18H26N4O — CID 134699837

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

(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134699837) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 134699837
• Molecular Formula: C18H26N4O
• Molecular Weight: 314.43 g/mol
• Exact Mass: 314.21
• IUPAC Name: (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• SMILES: Cc1cc(C[C@@H]2CN(Cc3ccc(CCN)cc3)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C18H26N4O/c1-13-8-17(21-20-13)9-16-11-22(12-18(16)23)10-15-4-2-14(3-5-15)6-7-19/h2-5,8,16,18,23H,6-7,9-12,19H2,1H3,(H,20,21)/t16-,18-/m1/s1
• InChIKey: KOHKCKBSLAKLKQ-SJLPKXTDSA-N
• XLogP: 1.25
• TPSA: 78.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.43
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134699837) is (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

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

The canonical SMILES for (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3ccc(CCN)cc3)C[C@H]2O)n[nH]1.

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

The InChIKey is KOHKCKBSLAKLKQ-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H26N4O/c1-13-8-17(21-20-13)9-16-11-22(12-18(16)23)10-15-4-2-14(3-5-15)6-7-19/h2-5,8,16,18,23H,6-7,9-12,19H2,1H3,(H,20,21)/t16-,18-/m1/s1.

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

(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 314.43 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134699837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).