(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid

C19H23N3O3 — CID 129382737

IUPAC(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCCC[C@H]3C(=O)O)c2)n1
InChIInChI=1S/C19H23N3O3/c1-13-10-14(2)22(20-13)12-15-6-5-7-16(11-15)18(23)21-9-4-3-8-17(21)19(24)25/h5-7,10-11,17H,3-4,8-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyMEWNKBUTBZXHCW-KRWDZBQOSA-N
MW341.41 g/mol
LogP2.63
Rot. Bonds4

About (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid

(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid (PubChem CID 129382737) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid
PubChem CID129382737
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCCC[C@H]3C(=O)O)c2)n1
InChIInChI=1S/C19H23N3O3/c1-13-10-14(2)22(20-13)12-15-6-5-7-16(11-15)18(23)21-9-4-3-8-17(21)19(24)25/h5-7,10-11,17H,3-4,8-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyMEWNKBUTBZXHCW-KRWDZBQOSA-N
XLogP2.63
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 95155111
(3R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 124576726
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119410639
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 39891416
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119410638
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
(2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid
CID 95891521
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365189
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645620
1-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]piperidine-2-carboxylic acid
CID 119175856

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid (CID 129382737) is (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid is Cc1cc(C)n(Cc2cccc(C(=O)N3CCCC[C@H]3C(=O)O)c2)n1.
What is the InChIKey of (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is MEWNKBUTBZXHCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-10-14(2)22(20-13)12-15-6-5-7-16(11-15)18(23)21-9-4-3-8-17(21)19(24)25/h5-7,10-11,17H,3-4,8-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid?
(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129382737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).