3-(1-propan-2-ylpyrazol-4-yl)propanoic acid

C9H14N2O2 — CID 23006005

IUPAC3-(1-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCC(C)n1cc(CCC(=O)O)cn1
InChIInChI=1S/C9H14N2O2/c1-7(2)11-6-8(5-10-11)3-4-9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyWABDDPWTIRZYHE-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.48
Rot. Bonds4

About 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid

3-(1-propan-2-ylpyrazol-4-yl)propanoic acid (PubChem CID 23006005) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-propan-2-ylpyrazol-4-yl)propanoic acid
PubChem CID23006005
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(1-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCC(C)n1cc(CCC(=O)O)cn1
InChIInChI=1S/C9H14N2O2/c1-7(2)11-6-8(5-10-11)3-4-9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyWABDDPWTIRZYHE-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid (CID 23006005) is 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid is CC(C)n1cc(CCC(=O)O)cn1.
What is the InChIKey of 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid?
The InChIKey is WABDDPWTIRZYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(2)11-6-8(5-10-11)3-4-9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid?
3-(1-propan-2-ylpyrazol-4-yl)propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 23006005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).