2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone

C27H26N2O2 — CID 159041371

IUPAC2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone
SMILESCc1nn(Cc2ccccc2)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C27H26N2O2/c1-20-26(21(2)29(28-20)18-22-9-5-3-6-10-22)17-27(30)24-15-13-23(14-16-24)19-31-25-11-7-4-8-12-25/h3-16H,17-19H2,1-2H3
InChIKeyWKJFDCLRLQGVPS-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.55
Rot. Bonds8

About 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone

2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone (PubChem CID 159041371) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone
PubChem CID159041371
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone
SMILESCc1nn(Cc2ccccc2)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C27H26N2O2/c1-20-26(21(2)29(28-20)18-22-9-5-3-6-10-22)17-27(30)24-15-13-23(14-16-24)19-31-25-11-7-4-8-12-25/h3-16H,17-19H2,1-2H3
InChIKeyWKJFDCLRLQGVPS-UHFFFAOYSA-N
XLogP5.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
CID 161029152
3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
CID 161458389
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide
CID 134328759
2-[3,5-dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750
3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 161062532
2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071810
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55607454
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-6-phenoxypyridine-3-carboxamide
CID 78889010

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone?
The IUPAC name of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone (CID 159041371) is 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone?
The canonical SMILES for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone is Cc1nn(Cc2ccccc2)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone?
The InChIKey is WKJFDCLRLQGVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-20-26(21(2)29(28-20)18-22-9-5-3-6-10-22)17-27(30)24-15-13-23(14-16-24)19-31-25-11-7-4-8-12-25/h3-16H,17-19H2,1-2H3.
What are the key properties of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone?
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone is sourced from PubChem (CID 159041371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).