methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate

C20H26N2O4 — CID 53300600

IUPACmethyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1O[C@H](CCc2ccccc2)Cc2[nH][nH]c(=O)c21
InChIInChI=1S/C20H26N2O4/c1-25-18(23)10-6-5-9-17-19-16(21-22-20(19)24)13-15(26-17)12-11-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3,(H2,21,22,24)/t15-,17+/m1/s1
InChIKeySRCSRASPZCCNNA-WBVHZDCISA-N
MW358.44 g/mol
LogP3.05
Rot. Bonds8

About methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate

methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate (PubChem CID 53300600) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate
PubChem CID53300600
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1O[C@H](CCc2ccccc2)Cc2[nH][nH]c(=O)c21
InChIInChI=1S/C20H26N2O4/c1-25-18(23)10-6-5-9-17-19-16(21-22-20(19)24)13-15(26-17)12-11-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3,(H2,21,22,24)/t15-,17+/m1/s1
InChIKeySRCSRASPZCCNNA-WBVHZDCISA-N
XLogP3.05
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate?
The IUPAC name of methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate (CID 53300600) is methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate?
The canonical SMILES for methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate is COC(=O)CCCC[C@@H]1O[C@H](CCc2ccccc2)Cc2[nH][nH]c(=O)c21.
What is the InChIKey of methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate?
The InChIKey is SRCSRASPZCCNNA-WBVHZDCISA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-18(23)10-6-5-9-17-19-16(21-22-20(19)24)13-15(26-17)12-11-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3,(H2,21,22,24)/t15-,17+/m1/s1.
What are the key properties of methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate?
methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate has a molecular weight of 358.44 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4S,6R)-3-oxo-6-(2-phenylethyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-4-yl]pentanoate is sourced from PubChem (CID 53300600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).