1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C19H27N5O4 — CID 154793764

About 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 154793764) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
• PubChem CID: 154793764
• Molecular Formula: C19H27N5O4
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.21
• IUPAC Name: 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
• SMILES: O=[N+]([O-])c1cnn(CC(O)CNCc2ccccc2CN2CCCC2CO)c1
• InChI: InChI=1S/C19H27N5O4/c25-14-17-6-3-7-22(17)11-16-5-2-1-4-15(16)8-20-10-19(26)13-23-12-18(9-21-23)24(27)28/h1-2,4-5,9,12,17,19-20,25-26H,3,6-8,10-11,13-14H2
• InChIKey: BCSWLNQOWSGKDA-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 116.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?

The IUPAC name of 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 154793764) is 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNCc2ccccc2CN2CCCC2CO)c1.

What is the InChIKey of 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?

The InChIKey is BCSWLNQOWSGKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c25-14-17-6-3-7-22(17)11-16-5-2-1-4-15(16)8-20-10-19(26)13-23-12-18(9-21-23)24(27)28/h1-2,4-5,9,12,17,19-20,25-26H,3,6-8,10-11,13-14H2.

What are the key properties of 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?

1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 389.46 g/mol, XLogP of 0.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 154793764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).