4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one

C19H20N2O3 — CID 58886775

IUPAC4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1cccc(-c2cc(C)n(C3=C(O)C4(CCCC4)OC3=O)n2)c1
InChIInChI=1S/C19H20N2O3/c1-12-6-5-7-14(10-12)15-11-13(2)21(20-15)16-17(22)19(24-18(16)23)8-3-4-9-19/h5-7,10-11,22H,3-4,8-9H2,1-2H3
InChIKeyDLMPKZKZJLWWHO-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.76
Rot. Bonds2

About 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one

4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 58886775) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID58886775
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1cccc(-c2cc(C)n(C3=C(O)C4(CCCC4)OC3=O)n2)c1
InChIInChI=1S/C19H20N2O3/c1-12-6-5-7-14(10-12)15-11-13(2)21(20-15)16-17(22)19(24-18(16)23)8-3-4-9-19/h5-7,10-11,22H,3-4,8-9H2,1-2H3
InChIKeyDLMPKZKZJLWWHO-UHFFFAOYSA-N
XLogP3.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one (CID 58886775) is 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one is Cc1cccc(-c2cc(C)n(C3=C(O)C4(CCCC4)OC3=O)n2)c1.
What is the InChIKey of 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is DLMPKZKZJLWWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-6-5-7-14(10-12)15-11-13(2)21(20-15)16-17(22)19(24-18(16)23)8-3-4-9-19/h5-7,10-11,22H,3-4,8-9H2,1-2H3.
What are the key properties of 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one?
4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 324.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 58886775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).