1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone

C28H28N2O6 — CID 141435693

IUPAC1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(-c2cnn(C(C)=O)c2-c2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C28H28N2O6/c1-18(31)30-27(21-14-25(33-3)28(35-5)26(15-21)34-4)22(16-29-30)20-11-12-23(24(13-20)32-2)36-17-19-9-7-6-8-10-19/h6-16H,17H2,1-5H3
InChIKeyHOWZXOMJHVNSKE-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.49
Rot. Bonds9

About 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone

1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone (PubChem CID 141435693) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
PubChem CID141435693
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(-c2cnn(C(C)=O)c2-c2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C28H28N2O6/c1-18(31)30-27(21-14-25(33-3)28(35-5)26(15-21)34-4)22(16-29-30)20-11-12-23(24(13-20)32-2)36-17-19-9-7-6-8-10-19/h6-16H,17H2,1-5H3
InChIKeyHOWZXOMJHVNSKE-UHFFFAOYSA-N
XLogP5.49
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(3-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
CID 141435705
5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid
CID 127038043
N-[3-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]acetamide
CID 46227183
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 4559405
2-(3,4-dimethoxy-5-phenylmethoxyphenyl)quinoline
CID 140606301
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
[6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10948495
3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
CID 169408827
1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole
CID 1356374
bis[1-(3-methoxy-4-phenylmethoxyphenyl)naphthalen-2-yl]methanone;manganese;bis(oxygen(2-))
CID 158376040

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone (CID 141435693) is 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone is COc1cc(-c2cnn(C(C)=O)c2-c2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone?
The InChIKey is HOWZXOMJHVNSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-18(31)30-27(21-14-25(33-3)28(35-5)26(15-21)34-4)22(16-29-30)20-11-12-23(24(13-20)32-2)36-17-19-9-7-6-8-10-19/h6-16H,17H2,1-5H3.
What are the key properties of 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone?
1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone has a molecular weight of 488.54 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 141435693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).