1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C21H27N3O2 — CID 102602842

IUPAC1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCCC(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C21H27N3O2/c1-16-14-17(2)24(22-16)13-7-11-20(25)23-12-6-10-19(15-23)21(26)18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15H2,1-2H3
InChIKeyUJUAQTRJKCABAB-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.40
Rot. Bonds6

About 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 102602842) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID102602842
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCCC(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C21H27N3O2/c1-16-14-17(2)24(22-16)13-7-11-20(25)23-12-6-10-19(15-23)21(26)18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15H2,1-2H3
InChIKeyUJUAQTRJKCABAB-UHFFFAOYSA-N
XLogP3.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(5-amino-1-phenylpyrazole-4-carbonyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92603392
2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
CID 45218026
1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92558455
1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 110239744
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72873518
4-(3,5-dimethylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 127247107
4-[(3R)-3-benzoylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95223490
1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95225274
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566
(3R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 124576726
4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one
CID 96573982

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 102602842) is 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCCC(C(=O)c3ccccc3)C2)n1.
What is the InChIKey of 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is UJUAQTRJKCABAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-14-17(2)24(22-16)13-7-11-20(25)23-12-6-10-19(15-23)21(26)18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15H2,1-2H3.
What are the key properties of 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 102602842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).