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

C21H29N3O2 — CID 154811367

IUPAC[(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCC(C)c1ccc(-n2cc(CN3C[C@@H]4CCOC[C@]4(CO)C3)cn2)cc1
InChIInChI=1S/C21H29N3O2/c1-16(2)18-3-5-20(6-4-18)24-11-17(9-22-24)10-23-12-19-7-8-26-15-21(19,13-23)14-25/h3-6,9,11,16,19,25H,7-8,10,12-15H2,1-2H3/t19-,21+/m0/s1
InChIKeyWICKGDCBQOQPOA-PZJWPPBQSA-N
MW355.48 g/mol
LogP2.83
Rot. Bonds5

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

[(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811367) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811367
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCC(C)c1ccc(-n2cc(CN3C[C@@H]4CCOC[C@]4(CO)C3)cn2)cc1
InChIInChI=1S/C21H29N3O2/c1-16(2)18-3-5-20(6-4-18)24-11-17(9-22-24)10-23-12-19-7-8-26-15-21(19,13-23)14-25/h3-6,9,11,16,19,25H,7-8,10,12-15H2,1-2H3/t19-,21+/m0/s1
InChIKeyWICKGDCBQOQPOA-PZJWPPBQSA-N
XLogP2.83
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811367) is [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is CC(C)c1ccc(-n2cc(CN3C[C@@H]4CCOC[C@]4(CO)C3)cn2)cc1.
What is the InChIKey of [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is WICKGDCBQOQPOA-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16(2)18-3-5-20(6-4-18)24-11-17(9-22-24)10-23-12-19-7-8-26-15-21(19,13-23)14-25/h3-6,9,11,16,19,25H,7-8,10,12-15H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 355.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).