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

C30H30N4O4 — CID 15991301

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)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)cc1O
InChIInChI=1S/C30H30N4O4/c1-19-26(29(36)33(31(19)3)22-12-8-6-9-13-22)28(21-16-17-25(38-5)24(35)18-21)27-20(2)32(4)34(30(27)37)23-14-10-7-11-15-23/h6-18,28,35H,1-5H3
InChIKeyQKBWVHPHHOVFHL-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.18
Rot. Bonds6

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

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 15991301) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID15991301
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)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)cc1O
InChIInChI=1S/C30H30N4O4/c1-19-26(29(36)33(31(19)3)22-12-8-6-9-13-22)28(21-16-17-25(38-5)24(35)18-21)27-20(2)32(4)34(30(27)37)23-14-10-7-11-15-23/h6-18,28,35H,1-5H3
InChIKeyQKBWVHPHHOVFHL-UHFFFAOYSA-N
XLogP4.18
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
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'-[(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
4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-4,7,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5(2H,6H)-dione
CID 4561434
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-4,6-dihydro-2H-pyrano[3,2-c]quinoline-2,5(3H)-dione
CID 4904330
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
(4Z)-4-(4-hydroxy-3-methoxybenzylidene)-5-(4-methoxyphenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135433184

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 15991301) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-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-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)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)cc1O.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is QKBWVHPHHOVFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-19-26(29(36)33(31(19)3)22-12-8-6-9-13-22)28(21-16-17-25(38-5)24(35)18-21)27-20(2)32(4)34(30(27)37)23-14-10-7-11-15-23/h6-18,28,35H,1-5H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 510.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 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-hydroxy-4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 15991301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).