4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C30H28N2O5 — CID 132966717

IUPAC4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(O)ccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C30H28N2O5/c1-18-26(30(34)32(31-18)21-11-6-5-7-12-21)27(20-16-24(35-2)29(37-4)25(17-20)36-3)28-22-13-9-8-10-19(22)14-15-23(28)33/h5-17,27,31,33H,1-4H3
InChIKeyKMCYWOVLEWEDAP-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.54
Rot. Bonds7

About 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 132966717) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID132966717
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(O)ccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C30H28N2O5/c1-18-26(30(34)32(31-18)21-11-6-5-7-12-21)27(20-16-24(35-2)29(37-4)25(17-20)36-3)28-22-13-9-8-10-19(22)14-15-23(28)33/h5-17,27,31,33H,1-4H3
InChIKeyKMCYWOVLEWEDAP-UHFFFAOYSA-N
XLogP5.54
TPSA85.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 177414285
4-[(3-bromo-4-fluorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966713
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3512369
4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132563812
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884022
4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966716
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50884995
4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886074
4-[(3-chloro-4,5-diethoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886727
[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 4559759
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
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 132966717) is 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(O)ccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is KMCYWOVLEWEDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-18-26(30(34)32(31-18)21-11-6-5-7-12-21)27(20-16-24(35-2)29(37-4)25(17-20)36-3)28-22-13-9-8-10-19(22)14-15-23(28)33/h5-17,27,31,33H,1-4H3.
What are the key properties of 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 496.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 132966717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).