3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid

C14H21N3O3 — CID 124677189

IUPAC3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
SMILESCc1nn(C)cc1C(=O)N1CCCC[C@H]1CCC(=O)O
InChIInChI=1S/C14H21N3O3/c1-10-12(9-16(2)15-10)14(20)17-8-4-3-5-11(17)6-7-13(18)19/h9,11H,3-8H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyBOCYNOIUHUAULN-NSHDSACASA-N
MW279.34 g/mol
LogP1.59
Rot. Bonds4

About 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid

3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 124677189) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID124677189
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
SMILESCc1nn(C)cc1C(=O)N1CCCC[C@H]1CCC(=O)O
InChIInChI=1S/C14H21N3O3/c1-10-12(9-16(2)15-10)14(20)17-8-4-3-5-11(17)6-7-13(18)19/h9,11H,3-8H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyBOCYNOIUHUAULN-NSHDSACASA-N
XLogP1.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 102801589
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802319
3-[(2R)-1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]propanoic acid
CID 126450775
3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62217813
3-[1-(5-chloro-2-fluorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217106
3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 66126978
3-[(2R)-1-(7-fluoro-2-methylquinoline-3-carbonyl)piperidin-2-yl]propanoic acid
CID 124697534
(3-tert-butyl-1-methylpyrazol-4-yl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 45285709
3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65199299
3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 117044948
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[1-(3-bromopyridine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 120536755

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid (CID 124677189) is 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid is Cc1nn(C)cc1C(=O)N1CCCC[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is BOCYNOIUHUAULN-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-12(9-16(2)15-10)14(20)17-8-4-3-5-11(17)6-7-13(18)19/h9,11H,3-8H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid?
3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124677189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).