(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C17H20N4O3 — CID 133122780

IUPAC(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCc1cnn(CCC(=O)N2C[C@H](C(=O)O)[C@@H](c3cccnc3)C2)c1
InChIInChI=1S/C17H20N4O3/c1-12-7-19-21(9-12)6-4-16(22)20-10-14(15(11-20)17(23)24)13-3-2-5-18-8-13/h2-3,5,7-9,14-15H,4,6,10-11H2,1H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyUJUZBTGSVOHOEV-CABCVRRESA-N
MW328.37 g/mol
LogP1.30
Rot. Bonds5

About (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 133122780) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID133122780
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCc1cnn(CCC(=O)N2C[C@H](C(=O)O)[C@@H](c3cccnc3)C2)c1
InChIInChI=1S/C17H20N4O3/c1-12-7-19-21(9-12)6-4-16(22)20-10-14(15(11-20)17(23)24)13-3-2-5-18-8-13/h2-3,5,7-9,14-15H,4,6,10-11H2,1H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyUJUZBTGSVOHOEV-CABCVRRESA-N
XLogP1.30
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 133122780) is (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is Cc1cnn(CCC(=O)N2C[C@H](C(=O)O)[C@@H](c3cccnc3)C2)c1.
What is the InChIKey of (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is UJUZBTGSVOHOEV-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-7-19-21(9-12)6-4-16(22)20-10-14(15(11-20)17(23)24)13-3-2-5-18-8-13/h2-3,5,7-9,14-15H,4,6,10-11H2,1H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133122780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).