1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

C13H21N3O2 — CID 65063880

IUPAC1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(C)N2CCC(C)(C(=O)O)C2)cn1
InChIInChI=1S/C13H21N3O2/c1-4-16-8-11(7-14-16)10(2)15-6-5-13(3,9-15)12(17)18/h7-8,10H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyZAFOUHMKGAMOKH-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.76
Rot. Bonds4

About 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65063880) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65063880
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(C)N2CCC(C)(C(=O)O)C2)cn1
InChIInChI=1S/C13H21N3O2/c1-4-16-8-11(7-14-16)10(2)15-6-5-13(3,9-15)12(17)18/h7-8,10H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyZAFOUHMKGAMOKH-UHFFFAOYSA-N
XLogP1.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65063880) is 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is CCn1cc(C(C)N2CCC(C)(C(=O)O)C2)cn1.
What is the InChIKey of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZAFOUHMKGAMOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-16-8-11(7-14-16)10(2)15-6-5-13(3,9-15)12(17)18/h7-8,10H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).