1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid

C20H25N3O3 — CID 122118440

IUPAC1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CC(C)CC(C(=O)O)C3)c2)n1
InChIInChI=1S/C20H25N3O3/c1-13-7-18(20(25)26)12-22(10-13)19(24)17-6-4-5-16(9-17)11-23-15(3)8-14(2)21-23/h4-6,8-9,13,18H,7,10-12H2,1-3H3,(H,25,26)
InChIKeyBFEIXFPUBFVARJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.73
Rot. Bonds4

About 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118440) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118440
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CC(C)CC(C(=O)O)C3)c2)n1
InChIInChI=1S/C20H25N3O3/c1-13-7-18(20(25)26)12-22(10-13)19(24)17-6-4-5-16(9-17)11-23-15(3)8-14(2)21-23/h4-6,8-9,13,18H,7,10-12H2,1-3H3,(H,25,26)
InChIKeyBFEIXFPUBFVARJ-UHFFFAOYSA-N
XLogP2.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 124576726
(2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid
CID 95891521
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119410639
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119410638
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid
CID 129382737
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 95155111
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 39891416
1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122116998
2-[1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]acetamide
CID 131961725
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645620

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118440) is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid is Cc1cc(C)n(Cc2cccc(C(=O)N3CC(C)CC(C(=O)O)C3)c2)n1.
What is the InChIKey of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is BFEIXFPUBFVARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-7-18(20(25)26)12-22(10-13)19(24)17-6-4-5-16(9-17)11-23-15(3)8-14(2)21-23/h4-6,8-9,13,18H,7,10-12H2,1-3H3,(H,25,26).
What are the key properties of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).