(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C20H25N3O3 — CID 70776574

IUPAC(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)CCc2n[nH]c(C)c2C)C[C@H]1C(=O)O
InChIInChI=1S/C20H25N3O3/c1-12-6-4-5-7-15(12)16-10-23(11-17(16)20(25)26)19(24)9-8-18-13(2)14(3)21-22-18/h4-7,16-17H,8-11H2,1-3H3,(H,21,22)(H,25,26)/t16-,17+/m0/s1
InChIKeyWPZFLMWPDNZFJJ-DLBZAZTESA-N
MW355.44 g/mol
LogP2.59
Rot. Bonds5

About (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70776574) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70776574
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)CCc2n[nH]c(C)c2C)C[C@H]1C(=O)O
InChIInChI=1S/C20H25N3O3/c1-12-6-4-5-7-15(12)16-10-23(11-17(16)20(25)26)19(24)9-8-18-13(2)14(3)21-22-18/h4-7,16-17H,8-11H2,1-3H3,(H,21,22)(H,25,26)/t16-,17+/m0/s1
InChIKeyWPZFLMWPDNZFJJ-DLBZAZTESA-N
XLogP2.59
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70768460
(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70779290
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70706037
(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70745505
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one
CID 25287005
(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid
CID 170502508
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
4-(2-methylphenyl)-1-[2-(2-oxopiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78085040
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
CID 70711459
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 91833490
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one
CID 70713988
(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70709412

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70776574) is (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(C(=O)CCc2n[nH]c(C)c2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WPZFLMWPDNZFJJ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25N3O3/c1-12-6-4-5-7-15(12)16-10-23(11-17(16)20(25)26)19(24)9-8-18-13(2)14(3)21-22-18/h4-7,16-17H,8-11H2,1-3H3,(H,21,22)(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70776574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).