4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol

C17H23N3O — CID 99858076

IUPAC4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol
SMILESCC(C)n1ncc2c1[C@@H](NCc1ccc(O)cc1)CCC2
InChIInChI=1S/C17H23N3O/c1-12(2)20-17-14(11-19-20)4-3-5-16(17)18-10-13-6-8-15(21)9-7-13/h6-9,11-12,16,18,21H,3-5,10H2,1-2H3/t16-/m0/s1
InChIKeyKSTJUIWFQFWNEE-INIZCTEOSA-N
MW285.39 g/mol
LogP3.34
Rot. Bonds4

About 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol

4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol (PubChem CID 99858076) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol
PubChem CID99858076
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol
SMILESCC(C)n1ncc2c1[C@@H](NCc1ccc(O)cc1)CCC2
InChIInChI=1S/C17H23N3O/c1-12(2)20-17-14(11-19-20)4-3-5-16(17)18-10-13-6-8-15(21)9-7-13/h6-9,11-12,16,18,21H,3-5,10H2,1-2H3/t16-/m0/s1
InChIKeyKSTJUIWFQFWNEE-INIZCTEOSA-N
XLogP3.34
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol (CID 99858076) is 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol is CC(C)n1ncc2c1[C@@H](NCc1ccc(O)cc1)CCC2.
What is the InChIKey of 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol?
The InChIKey is KSTJUIWFQFWNEE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12(2)20-17-14(11-19-20)4-3-5-16(17)18-10-13-6-8-15(21)9-7-13/h6-9,11-12,16,18,21H,3-5,10H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol?
4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol has a molecular weight of 285.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(7S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl]amino]methyl]phenol is sourced from PubChem (CID 99858076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).