3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

C12H16FN3O3 — CID 120529804

IUPAC3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCn1nccc1CCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H16FN3O3/c1-15-9(4-6-14-15)2-3-10(17)16-7-5-12(13,8-16)11(18)19/h4,6H,2-3,5,7-8H2,1H3,(H,18,19)
InChIKeyKDUAXYHVDHFQQX-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.38
Rot. Bonds4

About 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529804) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120529804
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCn1nccc1CCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H16FN3O3/c1-15-9(4-6-14-15)2-3-10(17)16-7-5-12(13,8-16)11(18)19/h4,6H,2-3,5,7-8H2,1H3,(H,18,19)
InChIKeyKDUAXYHVDHFQQX-UHFFFAOYSA-N
XLogP0.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 120529804) is 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is Cn1nccc1CCC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KDUAXYHVDHFQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-15-9(4-6-14-15)2-3-10(17)16-7-5-12(13,8-16)11(18)19/h4,6H,2-3,5,7-8H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).