7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one

C13H14N2O3 — CID 10444586

IUPAC7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one
SMILESCC1=NN(C)C2C(=O)Oc3c(ccc(O)c3C)C12
InChIInChI=1S/C13H14N2O3/c1-6-9(16)5-4-8-10-7(2)14-15(3)11(10)13(17)18-12(6)8/h4-5,10-11,16H,1-3H3
InChIKeyWNYNDDRLIMDWGV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.39
Rot. Bonds

About 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one

7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one (PubChem CID 10444586) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one.

Molecular Properties

Compound Name7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one
PubChem CID10444586
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one
SMILESCC1=NN(C)C2C(=O)Oc3c(ccc(O)c3C)C12
InChIInChI=1S/C13H14N2O3/c1-6-9(16)5-4-8-10-7(2)14-15(3)11(10)13(17)18-12(6)8/h4-5,10-11,16H,1-3H3
InChIKeyWNYNDDRLIMDWGV-UHFFFAOYSA-N
XLogP1.39
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 15517821
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3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione
CID 142698225
7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
CID 102049146
(3S)-3-amino-7-methyl-2,3-dihydro-1-benzofuran-6-ol
CID 130738460
3-(4-methoxyphenyl)-2,8-dimethyl-4H-chromene-4,7-diol
CID 58913608
5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3525726
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
2-methylbenzene-1,3-diol
CID 139200813
7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54166579
6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
CID 30851203
(3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 7353494

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one?
The IUPAC name of 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one (CID 10444586) is 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one.
What is the SMILES notation for 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one?
The canonical SMILES for 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one is CC1=NN(C)C2C(=O)Oc3c(ccc(O)c3C)C12.
What is the InChIKey of 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one?
The InChIKey is WNYNDDRLIMDWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-6-9(16)5-4-8-10-7(2)14-15(3)11(10)13(17)18-12(6)8/h4-5,10-11,16H,1-3H3.
What are the key properties of 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one?
7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one has a molecular weight of 246.27 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1,3,6-trimethyl-3a,9b-dihydrochromeno[3,4-c]pyrazol-4-one is sourced from PubChem (CID 10444586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).