2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate

C14H20N3O3- — CID 4520468

IUPAC2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate
SMILESCc1cc(C)n(C(CC(=O)N2CCCCC2)C(=O)[O-])n1
InChIInChI=1S/C14H21N3O3/c1-10-8-11(2)17(15-10)12(14(19)20)9-13(18)16-6-4-3-5-7-16/h8,12H,3-7,9H2,1-2H3,(H,19,20)/p-1
InChIKeyAIUINBXCRFHINK-UHFFFAOYSA-M
MW278.33 g/mol
LogP0.19
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate

2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate (PubChem CID 4520468) has the molecular formula C14H20N3O3- and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate
PubChem CID4520468
Molecular FormulaC14H20N3O3-
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate
SMILESCc1cc(C)n(C(CC(=O)N2CCCCC2)C(=O)[O-])n1
InChIInChI=1S/C14H21N3O3/c1-10-8-11(2)17(15-10)12(14(19)20)9-13(18)16-6-4-3-5-7-16/h8,12H,3-7,9H2,1-2H3,(H,19,20)/p-1
InChIKeyAIUINBXCRFHINK-UHFFFAOYSA-M
XLogP0.19
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46957824
1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117799
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 167871605
2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid
CID 119178177
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339583
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339596
(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 40840982
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-(2-methyl-1-piperidin-1-ylpropan-2-yl)pentanamide
CID 92586799
2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid
CID 101366355
4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate
CID 10496080
1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 20929185

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate (CID 4520468) is 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate is Cc1cc(C)n(C(CC(=O)N2CCCCC2)C(=O)[O-])n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate?
The InChIKey is AIUINBXCRFHINK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N3O3/c1-10-8-11(2)17(15-10)12(14(19)20)9-13(18)16-6-4-3-5-7-16/h8,12H,3-7,9H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate?
2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate has a molecular weight of 278.33 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate is sourced from PubChem (CID 4520468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).