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

C32H34N4O4 — CID 15991300

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1OC
InChIInChI=1S/C32H34N4O4/c1-7-40-26-20-14-19-25(30(26)39-6)29(27-21(2)33(4)35(31(27)37)23-15-10-8-11-16-23)28-22(3)34(5)36(32(28)38)24-17-12-9-13-18-24/h8-20,29H,7H2,1-6H3
InChIKeyBFKJLIYGWNNJRG-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.87
Rot. Bonds8

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

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 15991300) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID15991300
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1OC
InChIInChI=1S/C32H34N4O4/c1-7-40-26-20-14-19-25(30(26)39-6)29(27-21(2)33(4)35(31(27)37)23-15-10-8-11-16-23)28-22(3)34(5)36(32(28)38)24-17-12-9-13-18-24/h8-20,29H,7H2,1-6H3
InChIKeyBFKJLIYGWNNJRG-UHFFFAOYSA-N
XLogP4.87
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4,4'-[(3,4-dimethoxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 2834122
4,4'-[(2-hydroxy-3-methoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 2885461
4-[(3,4-dimethoxyphenyl)(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 3118982
4,4'-[(3-ethoxy-4-hydroxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 3130773
4-[(2,3-dimethoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3147155
4,4'-[(4-ethoxy-3-methoxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 15991185
4-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692791
4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2841660
{4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2-methoxyphenoxy}acetic acid
CID 54692794
4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 3114154
4,4'-{[4-(prop-2-en-1-yloxy)phenyl]methanediyl}bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 3349800
4,4'-[(3-hydroxy-4-methoxyphenyl)methanediyl]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 15991301

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 15991300) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1cccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1OC.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BFKJLIYGWNNJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-7-40-26-20-14-19-25(30(26)39-6)29(27-21(2)33(4)35(31(27)37)23-15-10-8-11-16-23)28-22(3)34(5)36(32(28)38)24-17-12-9-13-18-24/h8-20,29H,7H2,1-6H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 538.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-ethoxy-2-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 15991300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).