3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile

C29H33N3O3 — CID 168947533

IUPAC3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile
SMILESCc1cccc(COCCCCc2c(C(=O)C[C@H](C)CC=O)c(-c3cccc(C#N)c3)nn2C)c1
InChIInChI=1S/C29H33N3O3/c1-21-8-6-10-24(16-21)20-35-15-5-4-12-26-28(27(34)17-22(2)13-14-33)29(31-32(26)3)25-11-7-9-23(18-25)19-30/h6-11,14,16,18,22H,4-5,12-13,15,17,20H2,1-3H3/t22-/m1/s1
InChIKeyQEQNYKODWREISK-JOCHJYFZSA-N
MW471.60 g/mol
LogP5.60
Rot. Bonds13

About 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile

3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile (PubChem CID 168947533) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile
PubChem CID168947533
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile
SMILESCc1cccc(COCCCCc2c(C(=O)C[C@H](C)CC=O)c(-c3cccc(C#N)c3)nn2C)c1
InChIInChI=1S/C29H33N3O3/c1-21-8-6-10-24(16-21)20-35-15-5-4-12-26-28(27(34)17-22(2)13-14-33)29(31-32(26)3)25-11-7-9-23(18-25)19-30/h6-11,14,16,18,22H,4-5,12-13,15,17,20H2,1-3H3/t22-/m1/s1
InChIKeyQEQNYKODWREISK-JOCHJYFZSA-N
XLogP5.60
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 168947421
5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947536
1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 47198183
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
CID 10852409
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
3-[(3-cyanophenyl)methoxy]-2-formamido-N-methylbutanamide
CID 164604451
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
CID 155447872
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile (CID 168947533) is 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile is Cc1cccc(COCCCCc2c(C(=O)C[C@H](C)CC=O)c(-c3cccc(C#N)c3)nn2C)c1.
What is the InChIKey of 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile?
The InChIKey is QEQNYKODWREISK-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21-8-6-10-24(16-21)20-35-15-5-4-12-26-28(27(34)17-22(2)13-14-33)29(31-32(26)3)25-11-7-9-23(18-25)19-30/h6-11,14,16,18,22H,4-5,12-13,15,17,20H2,1-3H3/t22-/m1/s1.
What are the key properties of 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile?
3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile has a molecular weight of 471.60 g/mol, XLogP of 5.60, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 168947533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).