(1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol

C23H26N4O3 — CID 139461296

About (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol

(1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol (PubChem CID 139461296) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol.

Molecular Properties

• Compound Name: (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol
• PubChem CID: 139461296
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol
• SMILES: COc1nn(-c2ccccc2)c(NC(O)N[C@@H]2c3ccccc3C3(CC3)[C@H]2O)c1C
• InChI: InChI=1S/C23H26N4O3/c1-14-20(27(26-21(14)30-2)15-8-4-3-5-9-15)25-22(29)24-18-16-10-6-7-11-17(16)23(12-13-23)19(18)28/h3-11,18-19,22,24-25,28-29H,12-13H2,1-2H3/t18-,19+,22?/m1/s1
• InChIKey: CVXQQRNHKDQXFZ-DKPCLATOSA-N
• XLogP: 2.61
• TPSA: 91.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol?

The IUPAC name of (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol (CID 139461296) is (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol.

What is the SMILES notation for (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol?

The canonical SMILES for (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol is COc1nn(-c2ccccc2)c(NC(O)N[C@@H]2c3ccccc3C3(CC3)[C@H]2O)c1C.

What is the InChIKey of (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol?

The InChIKey is CVXQQRNHKDQXFZ-DKPCLATOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14-20(27(26-21(14)30-2)15-8-4-3-5-9-15)25-22(29)24-18-16-10-6-7-11-17(16)23(12-13-23)19(18)28/h3-11,18-19,22,24-25,28-29H,12-13H2,1-2H3/t18-,19+,22?/m1/s1.

What are the key properties of (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol?

(1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol has a molecular weight of 406.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol is sourced from PubChem (CID 139461296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).