3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol

C20H28FN3O — CID 45239308

IUPAC3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H28FN3O/c1-19(2)9-17(22-12-20(3,4)13-25)16-11-23-24(18(16)10-19)15-7-5-14(21)6-8-15/h5-8,11,17,22,25H,9-10,12-13H2,1-4H3
InChIKeyWJVBHVXZQQBUJJ-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.63
Rot. Bonds5

About 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol

3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 45239308) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol
PubChem CID45239308
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H28FN3O/c1-19(2)9-17(22-12-20(3,4)13-25)16-11-23-24(18(16)10-19)15-7-5-14(21)6-8-15/h5-8,11,17,22,25H,9-10,12-13H2,1-4H3
InChIKeyWJVBHVXZQQBUJJ-UHFFFAOYSA-N
XLogP3.63
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol (CID 45239308) is 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol?
The InChIKey is WJVBHVXZQQBUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-19(2)9-17(22-12-20(3,4)13-25)16-11-23-24(18(16)10-19)15-7-5-14(21)6-8-15/h5-8,11,17,22,25H,9-10,12-13H2,1-4H3.
What are the key properties of 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol?
3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 345.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 45239308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).