(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid

C12H17N3O3 — CID 78996840

IUPAC(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)n(C)n1
InChIInChI=1S/C12H17N3O3/c1-8-6-10(14(2)13-8)11(16)15-5-3-4-9(7-15)12(17)18/h6,9H,3-5,7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyGJVVGYYKXQGYNE-VIFPVBQESA-N
MW251.29 g/mol
LogP0.67
Rot. Bonds2

About (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 78996840) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID78996840
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)n(C)n1
InChIInChI=1S/C12H17N3O3/c1-8-6-10(14(2)13-8)11(16)15-5-3-4-9(7-15)12(17)18/h6,9H,3-5,7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyGJVVGYYKXQGYNE-VIFPVBQESA-N
XLogP0.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloropiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 66126511
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354004
(2,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66128203
(3,5-dimethylpiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 56725204
1-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122012001
(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 78925286
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone
CID 81483265
(3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 30082310
(2,5-dimethylpyrazol-3-yl)-[3-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 114498196
1-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110685852
(2,5-dimethylpyrazol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 66126872

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid (CID 78996840) is (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)n(C)n1.
What is the InChIKey of (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is GJVVGYYKXQGYNE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-6-10(14(2)13-8)11(16)15-5-3-4-9(7-15)12(17)18/h6,9H,3-5,7H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 78996840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).