4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one

C20H20N2O5 — CID 78383493

IUPAC4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one
SMILESCOc1ccc(C2NNC3OC(=O)CC(c4ccc5c(c4)OCO5)C32)cc1
InChIInChI=1S/C20H20N2O5/c1-24-13-5-2-11(3-6-13)19-18-14(9-17(23)27-20(18)22-21-19)12-4-7-15-16(8-12)26-10-25-15/h2-8,14,18-22H,9-10H2,1H3
InChIKeyYNOJPGHOPSFELO-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.25
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one

4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one (PubChem CID 78383493) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one
PubChem CID78383493
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one
SMILESCOc1ccc(C2NNC3OC(=O)CC(c4ccc5c(c4)OCO5)C32)cc1
InChIInChI=1S/C20H20N2O5/c1-24-13-5-2-11(3-6-13)19-18-14(9-17(23)27-20(18)22-21-19)12-4-7-15-16(8-12)26-10-25-15/h2-8,14,18-22H,9-10H2,1H3
InChIKeyYNOJPGHOPSFELO-UHFFFAOYSA-N
XLogP2.25
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one (CID 78383493) is 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one is COc1ccc(C2NNC3OC(=O)CC(c4ccc5c(c4)OCO5)C32)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one?
The InChIKey is YNOJPGHOPSFELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-24-13-5-2-11(3-6-13)19-18-14(9-17(23)27-20(18)22-21-19)12-4-7-15-16(8-12)26-10-25-15/h2-8,14,18-22H,9-10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one?
4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one has a molecular weight of 368.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrano[2,3-c]pyrazol-6-one is sourced from PubChem (CID 78383493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).