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

C31H32N4O4 — CID 2834122

IUPAC4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)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)cc1OC
InChIInChI=1S/C31H32N4O4/c1-20-27(30(36)34(32(20)3)23-13-9-7-10-14-23)29(22-17-18-25(38-5)26(19-22)39-6)28-21(2)33(4)35(31(28)37)24-15-11-8-12-16-24/h7-19,29H,1-6H3
InChIKeyLUAMDENOWBAPFF-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.48
Rot. Bonds7

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

4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2834122) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2834122
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)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)cc1OC
InChIInChI=1S/C31H32N4O4/c1-20-27(30(36)34(32(20)3)23-13-9-7-10-14-23)29(22-17-18-25(38-5)26(19-22)39-6)28-21(2)33(4)35(31(28)37)24-15-11-8-12-16-24/h7-19,29H,1-6H3
InChIKeyLUAMDENOWBAPFF-UHFFFAOYSA-N
XLogP4.48
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3,4-Dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10428730
4,4'-{[4-(benzyloxy)-3-chloro-5-methoxyphenyl]methanediyl}bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 3304212
4-(3,4-Dimethoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690950
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 44318686
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 44318693
4-(3,4-Dimethoxyphenyl)-2-phenyl-5,6,7,8-tetrahydrophthalazin-1-one
CID 11783406
4,4'-[(4-hydroxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 2841674
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
4,4'-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2834122) is 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)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)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is LUAMDENOWBAPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-20-27(30(36)34(32(20)3)23-13-9-7-10-14-23)29(22-17-18-25(38-5)26(19-22)39-6)28-21(2)33(4)35(31(28)37)24-15-11-8-12-16-24/h7-19,29H,1-6H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 524.62 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2834122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).