(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C20H25N3O3 — CID 70712849

IUPAC(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCn1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)c(C)n1
InChIInChI=1S/C20H25N3O3/c1-4-9-23-12-16(14(3)21-23)19(24)22-10-17(18(11-22)20(25)26)15-8-6-5-7-13(15)2/h5-8,12,17-18H,4,9-11H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyBSPWLYCFUGREKJ-ZWKOTPCHSA-N
MW355.44 g/mol
LogP2.85
Rot. Bonds5

About (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70712849) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70712849
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCn1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)c(C)n1
InChIInChI=1S/C20H25N3O3/c1-4-9-23-12-16(14(3)21-23)19(24)22-10-17(18(11-22)20(25)26)15-8-6-5-7-13(15)2/h5-8,12,17-18H,4,9-11H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyBSPWLYCFUGREKJ-ZWKOTPCHSA-N
XLogP2.85
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668567
(3R,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 133110314
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70706037
(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70722013
(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70745505
(3-methyl-1-propylpyrazol-4-yl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 70752342
(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70778558
(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70781787
(3-methyl-1-propylpyrazol-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 72864146
(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70768366
(3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70778021
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 70712849) is (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is CCCn1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)c(C)n1.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BSPWLYCFUGREKJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-9-23-12-16(14(3)21-23)19(24)22-10-17(18(11-22)20(25)26)15-8-6-5-7-13(15)2/h5-8,12,17-18H,4,9-11H2,1-3H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70712849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).