[(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

C18H23N3O2 — CID 154811384

IUPAC[(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COCC[C@H]1CN(Cc1ccc(-n3cccn3)cc1)C2
InChIInChI=1S/C18H23N3O2/c22-13-18-12-20(11-16(18)6-9-23-14-18)10-15-2-4-17(5-3-15)21-8-1-7-19-21/h1-5,7-8,16,22H,6,9-14H2/t16-,18+/m0/s1
InChIKeyZGHOHSRUIPRFPR-FUHWJXTLSA-N
MW313.40 g/mol
LogP1.70
Rot. Bonds4

About [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

[(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811384) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811384
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COCC[C@H]1CN(Cc1ccc(-n3cccn3)cc1)C2
InChIInChI=1S/C18H23N3O2/c22-13-18-12-20(11-16(18)6-9-23-14-18)10-15-2-4-17(5-3-15)21-8-1-7-19-21/h1-5,7-8,16,22H,6,9-14H2/t16-,18+/m0/s1
InChIKeyZGHOHSRUIPRFPR-FUHWJXTLSA-N
XLogP1.70
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811384) is [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is OC[C@]12COCC[C@H]1CN(Cc1ccc(-n3cccn3)cc1)C2.
What is the InChIKey of [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is ZGHOHSRUIPRFPR-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-13-18-12-20(11-16(18)6-9-23-14-18)10-15-2-4-17(5-3-15)21-8-1-7-19-21/h1-5,7-8,16,22H,6,9-14H2/t16-,18+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 313.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).