4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C31H32N4O3 — CID 3119684

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1ccccc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C31H32N4O3/c1-6-38-26-20-14-13-19-25(26)29(27-21(2)32(4)34(30(27)36)23-15-9-7-10-16-23)28-22(3)33(5)35(31(28)37)24-17-11-8-12-18-24/h7-20,29H,6H2,1-5H3
InChIKeyDJZSLRACLMSDBA-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.86
Rot. Bonds7

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3119684) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3119684
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1ccccc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C31H32N4O3/c1-6-38-26-20-14-13-19-25(26)29(27-21(2)32(4)34(30(27)36)23-15-9-7-10-16-23)28-22(3)33(5)35(31(28)37)24-17-11-8-12-18-24/h7-20,29H,6H2,1-5H3
InChIKeyDJZSLRACLMSDBA-UHFFFAOYSA-N
XLogP4.86
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3119684) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1ccccc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DJZSLRACLMSDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-6-38-26-20-14-13-19-25(26)29(27-21(2)32(4)34(30(27)36)23-15-9-7-10-16-23)28-22(3)33(5)35(31(28)37)24-17-11-8-12-18-24/h7-20,29H,6H2,1-5H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 508.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-ethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3119684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).