(1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C18H22N4O2 — CID 124622857

IUPAC(1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCc1ccc(-n2cccn2)cc1NC(=O)N1[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C18H22N4O2/c1-12-3-4-13(21-8-2-7-19-21)11-17(12)20-18(24)22-14-5-6-15(22)10-16(23)9-14/h2-4,7-8,11,14-16,23H,5-6,9-10H2,1H3,(H,20,24)/t14-,15-/m0/s1
InChIKeyXSXNILRCCFFDTD-GJZGRUSLSA-N
MW326.40 g/mol
LogP2.70
Rot. Bonds2

About (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 124622857) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID124622857
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCc1ccc(-n2cccn2)cc1NC(=O)N1[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C18H22N4O2/c1-12-3-4-13(21-8-2-7-19-21)11-17(12)20-18(24)22-14-5-6-15(22)10-16(23)9-14/h2-4,7-8,11,14-16,23H,5-6,9-10H2,1H3,(H,20,24)/t14-,15-/m0/s1
InChIKeyXSXNILRCCFFDTD-GJZGRUSLSA-N
XLogP2.70
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 124622857) is (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1ccc(-n2cccn2)cc1NC(=O)N1[C@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is XSXNILRCCFFDTD-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-3-4-13(21-8-2-7-19-21)11-17(12)20-18(24)22-14-5-6-15(22)10-16(23)9-14/h2-4,7-8,11,14-16,23H,5-6,9-10H2,1H3,(H,20,24)/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 124622857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).