(5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C14H16N4O2 — CID 59749080

IUPAC(5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2ccc(O)cc12
InChIInChI=1S/C14H16N4O2/c1-17-6-9-4-8(17)7-18(9)14(20)13-11-5-10(19)2-3-12(11)15-16-13/h2-3,5,8-9,19H,4,6-7H2,1H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyBBKWAJYVIDACEI-IUCAKERBSA-N
MW272.31 g/mol
LogP0.80
Rot. Bonds1

About (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 59749080) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID59749080
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2ccc(O)cc12
InChIInChI=1S/C14H16N4O2/c1-17-6-9-4-8(17)7-18(9)14(20)13-11-5-10(19)2-3-12(11)15-16-13/h2-3,5,8-9,19H,4,6-7H2,1H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyBBKWAJYVIDACEI-IUCAKERBSA-N
XLogP0.80
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 59749080) is (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2ccc(O)cc12.
What is the InChIKey of (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is BBKWAJYVIDACEI-IUCAKERBSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17-6-9-4-8(17)7-18(9)14(20)13-11-5-10(19)2-3-12(11)15-16-13/h2-3,5,8-9,19H,4,6-7H2,1H3,(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 272.31 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-1H-indazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 59749080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).