[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone

C21H21N5O2 — CID 154598931

IUPAC[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone
SMILESO=C(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H21N5O2/c27-20-9-12(14-10-22-23-11-14)1-4-17(20)18-5-6-19(26-25-18)21(28)13-7-15-2-3-16(8-13)24-15/h1,4-6,9-11,13,15-16,24,27H,2-3,7-8H2,(H,22,23)/t13?,15-,16+
InChIKeyFNGHSSUXJHNDCX-VHRNVKJDSA-N
MW375.43 g/mol
LogP2.95
Rot. Bonds4

About [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone

[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone (PubChem CID 154598931) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone
PubChem CID154598931
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone
SMILESO=C(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H21N5O2/c27-20-9-12(14-10-22-23-11-14)1-4-17(20)18-5-6-19(26-25-18)21(28)13-7-15-2-3-16(8-13)24-15/h1,4-6,9-11,13,15-16,24,27H,2-3,7-8H2,(H,22,23)/t13?,15-,16+
InChIKeyFNGHSSUXJHNDCX-VHRNVKJDSA-N
XLogP2.95
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone?
The IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone (CID 154598931) is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone.
What is the SMILES notation for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone?
The canonical SMILES for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone is O=C(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone?
The InChIKey is FNGHSSUXJHNDCX-VHRNVKJDSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-20-9-12(14-10-22-23-11-14)1-4-17(20)18-5-6-19(26-25-18)21(28)13-7-15-2-3-16(8-13)24-15/h1,4-6,9-11,13,15-16,24,27H,2-3,7-8H2,(H,22,23)/t13?,15-,16+.
What are the key properties of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone?
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone has a molecular weight of 375.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone is sourced from PubChem (CID 154598931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).