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

C20H27N3O2 — CID 137337753

IUPAC[(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCc1cc(C)c(CN2C[C@@H]3COCC[C@]3(CO)C2)c(-n2cccn2)c1
InChIInChI=1S/C20H27N3O2/c1-15-8-16(2)18(19(9-15)23-6-3-5-21-23)11-22-10-17-12-25-7-4-20(17,13-22)14-24/h3,5-6,8-9,17,24H,4,7,10-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyHFGMIHNVKRHXMV-YLJYHZDGSA-N
MW341.45 g/mol
LogP2.32
Rot. Bonds4

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

[(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137337753) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137337753
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name[(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCc1cc(C)c(CN2C[C@@H]3COCC[C@]3(CO)C2)c(-n2cccn2)c1
InChIInChI=1S/C20H27N3O2/c1-15-8-16(2)18(19(9-15)23-6-3-5-21-23)11-22-10-17-12-25-7-4-20(17,13-22)14-24/h3,5-6,8-9,17,24H,4,7,10-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyHFGMIHNVKRHXMV-YLJYHZDGSA-N
XLogP2.32
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137337753) is [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is Cc1cc(C)c(CN2C[C@@H]3COCC[C@]3(CO)C2)c(-n2cccn2)c1.
What is the InChIKey of [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is HFGMIHNVKRHXMV-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-8-16(2)18(19(9-15)23-6-3-5-21-23)11-22-10-17-12-25-7-4-20(17,13-22)14-24/h3,5-6,8-9,17,24H,4,7,10-14H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 341.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137337753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).