(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid

C15H15N3O3 — CID 97274526

IUPAC(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@H]3C(=O)O)[nH]n2)cc1
InChIInChI=1S/C15H15N3O3/c1-9-2-4-10(5-3-9)11-8-12(17-16-11)14(19)18-7-6-13(18)15(20)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,20,21)/t13-/m0/s1
InChIKeyGLLUYNIVEFUGJY-ZDUSSCGKSA-N
MW285.30 g/mol
LogP1.68
Rot. Bonds3

About (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid

(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid (PubChem CID 97274526) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
PubChem CID97274526
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@H]3C(=O)O)[nH]n2)cc1
InChIInChI=1S/C15H15N3O3/c1-9-2-4-10(5-3-9)11-8-12(17-16-11)14(19)18-7-6-13(18)15(20)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,20,21)/t13-/m0/s1
InChIKeyGLLUYNIVEFUGJY-ZDUSSCGKSA-N
XLogP1.68
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 94074907
(2R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95555168
1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid
CID 74246250
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
cis-(1R,3S)-3-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678002
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119635571
methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate
CID 86919843
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 163340316
1-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356183
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 51939239
3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 119259143
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid (CID 97274526) is (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid is Cc1ccc(-c2cc(C(=O)N3CC[C@H]3C(=O)O)[nH]n2)cc1.
What is the InChIKey of (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is GLLUYNIVEFUGJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-9-2-4-10(5-3-9)11-8-12(17-16-11)14(19)18-7-6-13(18)15(20)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid?
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 97274526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).