(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid

C16H18N4O3 — CID 95763675

IUPAC(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc([C@@H]2[C@@H](C(=O)O)CC(=O)N2CCc2cccnc2)cn1
InChIInChI=1S/C16H18N4O3/c1-19-10-12(9-18-19)15-13(16(22)23)7-14(21)20(15)6-4-11-3-2-5-17-8-11/h2-3,5,8-10,13,15H,4,6-7H2,1H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyUTJJSEVFJARAEC-DZGCQCFKSA-N
MW314.35 g/mol
LogP1.03
Rot. Bonds5

About (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 95763675) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID95763675
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc([C@@H]2[C@@H](C(=O)O)CC(=O)N2CCc2cccnc2)cn1
InChIInChI=1S/C16H18N4O3/c1-19-10-12(9-18-19)15-13(16(22)23)7-14(21)20(15)6-4-11-3-2-5-17-8-11/h2-3,5,8-10,13,15H,4,6-7H2,1H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyUTJJSEVFJARAEC-DZGCQCFKSA-N
XLogP1.03
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(2-pyridin-3-ylethyl)piperidine-3-carboxylic acid
CID 95763670
(2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 95337493
(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 167464072
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 95291535
(2R,3R)-2-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 95763632
(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95598877
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95318032
(2R,3R)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291497
(2R,3R)-2-(3-cyanophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 95598832

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid (CID 95763675) is (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid is Cn1cc([C@@H]2[C@@H](C(=O)O)CC(=O)N2CCc2cccnc2)cn1.
What is the InChIKey of (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UTJJSEVFJARAEC-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19-10-12(9-18-19)15-13(16(22)23)7-14(21)20(15)6-4-11-3-2-5-17-8-11/h2-3,5,8-10,13,15H,4,6-7H2,1H3,(H,22,23)/t13-,15+/m0/s1.
What are the key properties of (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid?
(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95763675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).