(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid

C16H17N3O3 — CID 125148601

IUPAC(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C16H17N3O3/c1-16(15(21)22)7-10-18(11-16)14(20)12-3-5-13(6-4-12)19-9-2-8-17-19/h2-6,8-9H,7,10-11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyLQMYYLWMFXKJLL-INIZCTEOSA-N
MW299.33 g/mol
LogP1.81
Rot. Bonds3

About (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 125148601) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID125148601
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C16H17N3O3/c1-16(15(21)22)7-10-18(11-16)14(20)12-3-5-13(6-4-12)19-9-2-8-17-19/h2-6,8-9H,7,10-11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyLQMYYLWMFXKJLL-INIZCTEOSA-N
XLogP1.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119258518
3-methyl-1-[(4-pyrazol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075319
3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
CID 119256662
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 120820264
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149094
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 164698223
1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63005917
piperazin-1-yl-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 119401221
4-(4-pyrazol-1-ylbenzoyl)piperazine-2,6-dione
CID 66083192

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid (CID 125148601) is (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2ccc(-n3cccn3)cc2)C1.
What is the InChIKey of (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LQMYYLWMFXKJLL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(15(21)22)7-10-18(11-16)14(20)12-3-5-13(6-4-12)19-9-2-8-17-19/h2-6,8-9H,7,10-11H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).