3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol

C20H20F5N3O2 — CID 122574524

IUPAC3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol
SMILESCn1nc(NCCCO)c2ccc(-c3ccccc3OCC(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C20H20F5N3O2/c1-28-16-11-13(7-8-15(16)18(27-28)26-9-4-10-29)14-5-2-3-6-17(14)30-12-19(21,22)20(23,24)25/h2-3,5-8,11,29H,4,9-10,12H2,1H3,(H,26,27)
InChIKeyBJRPEYLEYXHAHA-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.61
Rot. Bonds8

About 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol

3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol (PubChem CID 122574524) has the molecular formula C20H20F5N3O2 and a molecular weight of 429.39 g/mol. Its IUPAC name is 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol
PubChem CID122574524
Molecular FormulaC20H20F5N3O2
Molecular Weight429.39 g/mol
Exact Mass429.15
IUPAC Name3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol
SMILESCn1nc(NCCCO)c2ccc(-c3ccccc3OCC(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C20H20F5N3O2/c1-28-16-11-13(7-8-15(16)18(27-28)26-9-4-10-29)14-5-2-3-6-17(14)30-12-19(21,22)20(23,24)25/h2-3,5-8,11,29H,4,9-10,12H2,1H3,(H,26,27)
InChIKeyBJRPEYLEYXHAHA-UHFFFAOYSA-N
XLogP4.61
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

CID 16050947
CID 16050947
CID 122574347
CID 122574347
CID 122574394
CID 122574394
CID 122574401
CID 122574401
CID 122574404
CID 122574404
CID 122574415
CID 122574415
CID 122574423
CID 122574423
CID 122574480
CID 122574480
CID 122574532
CID 122574532
CID 155521988
CID 155521988
CID 155533790
CID 155533790
CID 155535883
CID 155535883

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol (CID 122574524) is 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol is Cn1nc(NCCCO)c2ccc(-c3ccccc3OCC(F)(F)C(F)(F)F)cc21.
What is the InChIKey of 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol?
The InChIKey is BJRPEYLEYXHAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O2/c1-28-16-11-13(7-8-15(16)18(27-28)26-9-4-10-29)14-5-2-3-6-17(14)30-12-19(21,22)20(23,24)25/h2-3,5-8,11,29H,4,9-10,12H2,1H3,(H,26,27).
What are the key properties of 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol?
3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol has a molecular weight of 429.39 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]propan-1-ol is sourced from PubChem (CID 122574524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).