3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine

C9H17N3O2 — CID 144584790

IUPAC3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine
SMILESCCn1ccc(CCC(=O)O)n1.CN
InChIInChI=1S/C8H12N2O2.CH5N/c1-2-10-6-5-7(9-10)3-4-8(11)12;1-2/h5-6H,2-4H2,1H3,(H,11,12);2H2,1H3
InChIKeyMMSIYGGNEOABQT-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.50
Rot. Bonds4

About 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine

3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine (PubChem CID 144584790) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine.

Molecular Properties

Compound Name3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine
PubChem CID144584790
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine
SMILESCCn1ccc(CCC(=O)O)n1.CN
InChIInChI=1S/C8H12N2O2.CH5N/c1-2-10-6-5-7(9-10)3-4-8(11)12;1-2/h5-6H,2-4H2,1H3,(H,11,12);2H2,1H3
InChIKeyMMSIYGGNEOABQT-UHFFFAOYSA-N
XLogP0.50
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine?
The IUPAC name of 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine (CID 144584790) is 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine.
What is the SMILES notation for 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine?
The canonical SMILES for 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine is CCn1ccc(CCC(=O)O)n1.CN.
What is the InChIKey of 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine?
The InChIKey is MMSIYGGNEOABQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.CH5N/c1-2-10-6-5-7(9-10)3-4-8(11)12;1-2/h5-6H,2-4H2,1H3,(H,11,12);2H2,1H3.
What are the key properties of 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine?
3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine has a molecular weight of 199.25 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine is sourced from PubChem (CID 144584790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).