3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid

C13H21N3O2 — CID 103573334

IUPAC3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESCCCn1cc(C(CC(=O)O)N2CCCC2)cn1
InChIInChI=1S/C13H21N3O2/c1-2-5-16-10-11(9-14-16)12(8-13(17)18)15-6-3-4-7-15/h9-10,12H,2-8H2,1H3,(H,17,18)
InChIKeyKBLLIAVHYCUDRQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.90
Rot. Bonds6

About 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid

3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 103573334) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID103573334
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESCCCn1cc(C(CC(=O)O)N2CCCC2)cn1
InChIInChI=1S/C13H21N3O2/c1-2-5-16-10-11(9-14-16)12(8-13(17)18)15-6-3-4-7-15/h9-10,12H,2-8H2,1H3,(H,17,18)
InChIKeyKBLLIAVHYCUDRQ-UHFFFAOYSA-N
XLogP1.90
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid (CID 103573334) is 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid is CCCn1cc(C(CC(=O)O)N2CCCC2)cn1.
What is the InChIKey of 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is KBLLIAVHYCUDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-5-16-10-11(9-14-16)12(8-13(17)18)15-6-3-4-7-15/h9-10,12H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid?
3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propylpyrazol-4-yl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 103573334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).