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

C32H34N4O5 — CID 3114154

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC
InChIInChI=1S/C32H34N4O5/c1-20-26(31(37)35(33(20)3)22-14-10-8-11-15-22)28(24-18-19-25(39-5)30(41-7)29(24)40-6)27-21(2)34(4)36(32(27)38)23-16-12-9-13-17-23/h8-19,28H,1-7H3
InChIKeyNEUZLHCULSSPPI-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.49
Rot. Bonds8

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

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3114154) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3114154
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC
InChIInChI=1S/C32H34N4O5/c1-20-26(31(37)35(33(20)3)22-14-10-8-11-15-22)28(24-18-19-25(39-5)30(41-7)29(24)40-6)27-21(2)34(4)36(32(27)38)23-16-12-9-13-17-23/h8-19,28H,1-7H3
InChIKeyNEUZLHCULSSPPI-UHFFFAOYSA-N
XLogP4.49
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-methyl-4-(2,3,4-trimethoxyphenyl)-4,6-dihydro-2H-pyrano[3,2-c]quinoline-2,5(3H)-dione
CID 4974312
4,4'-[(3,4-dimethoxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 2834122
SARS-CoV-2-IN-33
CID 2884739
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-[(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-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
3-Pyrazolin-5-one, 2,3-dimethyl-4-(methyl(3,4,5-trimethoxybenzoyl)amino)-1-phenyl-
CID 3051759
Benzoic acid, 3,4,5-trimethoxy-, 4-butyl-2,5-dihydro-5-oxo-1,2-diphenyl-1H-pyrazol-3-yl ester
CID 27624
Benzoic acid, 3,4,5-trimethoxy-, ester with 1,2-diphenyl-3-hydroxy-4-(3-oxobutyl)-3-pyrazolin-5-one
CID 27625
4,4'-[(3-ethoxy-2-methoxyphenyl)methanediyl]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 15991300

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3114154) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NEUZLHCULSSPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-20-26(31(37)35(33(20)3)22-14-10-8-11-15-22)28(24-18-19-25(39-5)30(41-7)29(24)40-6)27-21(2)34(4)36(32(27)38)23-16-12-9-13-17-23/h8-19,28H,1-7H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 554.65 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3114154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).