(3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

C20H25N3O3 — CID 164637788

IUPAC(3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(C(=O)Cn2nc(C)c(C)c2C)C[C@@H]1C(=O)O
InChIInChI=1S/C20H25N3O3/c1-12-7-5-6-8-16(12)17-9-22(10-18(17)20(25)26)19(24)11-23-15(4)13(2)14(3)21-23/h5-8,17-18H,9-11H2,1-4H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyVOUNKBKSQLTEJQ-MSOLQXFVSA-N
MW355.44 g/mol
LogP2.44
Rot. Bonds4

About (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 164637788) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID164637788
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(C(=O)Cn2nc(C)c(C)c2C)C[C@@H]1C(=O)O
InChIInChI=1S/C20H25N3O3/c1-12-7-5-6-8-16(12)17-9-22(10-18(17)20(25)26)19(24)11-23-15(4)13(2)14(3)21-23/h5-8,17-18H,9-11H2,1-4H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyVOUNKBKSQLTEJQ-MSOLQXFVSA-N
XLogP2.44
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 84588902
2-[[3,5-Dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3552990
3-{5-[(4-Isopropylphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
CID 56899900
(3S*,4R*)-4-(2-methylphenyl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70725824
(3S*,4R*)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70759668
(3S,4R)-1-benzyl-4-({methyl[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91911432
methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
CID 16667837
(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16667844
methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 16667850
(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16668410
(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16668483
(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16668705

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 164637788) is (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@H]1CN(C(=O)Cn2nc(C)c(C)c2C)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VOUNKBKSQLTEJQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-12-7-5-6-8-16(12)17-9-22(10-18(17)20(25)26)19(24)11-23-15(4)13(2)14(3)21-23/h5-8,17-18H,9-11H2,1-4H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-methylphenyl)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164637788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).