2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one

C33H36N4O4 — CID 134695279

IUPAC2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(c1ccccc1)c1c(CCC)[nH]n(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C33H36N4O4/c1-5-10-27-30(32(38)36(34-27)23-14-18-25(40-3)19-15-23)29(22-12-8-7-9-13-22)31-28(11-6-2)35-37(33(31)39)24-16-20-26(41-4)21-17-24/h7-9,12-21,29,34-35H,5-6,10-11H2,1-4H3
InChIKeyLMRNJOBUYJSZQJ-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.75
Rot. Bonds11

About 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one

2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 134695279) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one
PubChem CID134695279
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(c1ccccc1)c1c(CCC)[nH]n(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C33H36N4O4/c1-5-10-27-30(32(38)36(34-27)23-14-18-25(40-3)19-15-23)29(22-12-8-7-9-13-22)31-28(11-6-2)35-37(33(31)39)24-16-20-26(41-4)21-17-24/h7-9,12-21,29,34-35H,5-6,10-11H2,1-4H3
InChIKeyLMRNJOBUYJSZQJ-UHFFFAOYSA-N
XLogP5.75
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135747436
4-[(4-methoxyphenyl)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-phenyl-1H-pyrazol-5-one
CID 95170126
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 4222779
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135624632
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727959
5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 117124091
2-(4-methoxyphenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624630
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione
CID 132837476

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one (CID 134695279) is 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(c1ccccc1)c1c(CCC)[nH]n(-c2ccc(OC)cc2)c1=O.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is LMRNJOBUYJSZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-5-10-27-30(32(38)36(34-27)23-14-18-25(40-3)19-15-23)29(22-12-8-7-9-13-22)31-28(11-6-2)35-37(33(31)39)24-16-20-26(41-4)21-17-24/h7-9,12-21,29,34-35H,5-6,10-11H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one?
2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 552.68 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 134695279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).