(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C20H19N3O3 — CID 70745505

IUPAC(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C20H19N3O3/c1-12-6-2-3-7-13(12)15-10-23(11-16(15)20(25)26)19(24)18-14-8-4-5-9-17(14)21-22-18/h2-9,15-16H,10-11H2,1H3,(H,21,22)(H,25,26)/t15-,16+/m0/s1
InChIKeyQDFHKHBIXJMISW-JKSUJKDBSA-N
MW349.39 g/mol
LogP2.81
Rot. Bonds3

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

(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70745505) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70745505
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C20H19N3O3/c1-12-6-2-3-7-13(12)15-10-23(11-16(15)20(25)26)19(24)18-14-8-4-5-9-17(14)21-22-18/h2-9,15-16H,10-11H2,1H3,(H,21,22)(H,25,26)/t15-,16+/m0/s1
InChIKeyQDFHKHBIXJMISW-JKSUJKDBSA-N
XLogP2.81
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 63873666
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70706037
(3,4-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 64982606
3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid
CID 166250170
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 120746009
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70776574
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70712849
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3R,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 133110314
[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 136587995
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70745505) is (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QDFHKHBIXJMISW-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12-6-2-3-7-13(12)15-10-23(11-16(15)20(25)26)19(24)18-14-8-4-5-9-17(14)21-22-18/h2-9,15-16H,10-11H2,1H3,(H,21,22)(H,25,26)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70745505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).