3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid

C8H10N2O3 — CID 719078

IUPAC3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid
SMILESCc1c(C=O)cnn1CCC(=O)O
InChIInChI=1S/C8H10N2O3/c1-6-7(5-11)4-9-10(6)3-2-8(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyNXAOAKQKNKGLSK-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.48
Rot. Bonds4

About 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid

3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid (PubChem CID 719078) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid
PubChem CID719078
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid
SMILESCc1c(C=O)cnn1CCC(=O)O
InChIInChI=1S/C8H10N2O3/c1-6-7(5-11)4-9-10(6)3-2-8(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyNXAOAKQKNKGLSK-UHFFFAOYSA-N
XLogP0.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid (CID 719078) is 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid is Cc1c(C=O)cnn1CCC(=O)O.
What is the InChIKey of 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid?
The InChIKey is NXAOAKQKNKGLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-6-7(5-11)4-9-10(6)3-2-8(12)13/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid?
3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-5-methylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 719078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).